2-methyl-2,3-dihydro-1,3-benzoxazin-4-one (CED0316365)

Record Information

Version

1.0

Creation Date

2026-09-01 17:38:09 UTC

Update Date

2026-09-01 17:38:09 UTC

SynCED ID

CED0316365

Secondary Accession Numbers

CHEM362346

Identification

Common Name

2-methyl-2,3-dihydro-1,3-benzoxazin-4-one

Class

Small Molecule

Description

2-methyl-2,3-dihydro-1,3-benzoxazin-4-one is a chemical compound with the formula C9H9NO2. It has an average molecular weight of 163.17 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₉NO₂

Average Molecular Mass

Not Available

Monoisotopic Mass

163.063 g/mol

CAS Registry Number

20602-57-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1NC(=O)C2=CC=CC=C2O1

InChI Identifier

InChI=1S/C9H9NO2/c1-6-10-9(11)7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)

InChI Key

MOFJSTXFUSYCDO-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-01p2-2900000000-7134537e717affabe626	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-9e50ab01ac2eafb2b0ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-b026e490c95e52f7ba7f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9600000000-4bac84318db5648add6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-e7a61b498c894247b9c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9200000000-03de9192bb0cfccd8e6c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9400000000-c4ce3cd74ac6986fa69b	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1237.0 Log mg/kg [700:2200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
No Sources linked to this compound

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.31 Statistical Significance 2.00e-04 Supporting Reference Compounds 1 E-value 1.55698
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.314 Statistical Significance 0.0305 Supporting Reference Compounds 241 E-value 237.829
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.314 Statistical Significance 0.0566 Supporting Reference Compounds 315 E-value 440.782
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.314 Statistical Significance 0.2304 Supporting Reference Compounds 1157 E-value 1793.49
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.29 Low confidence Statistical Significance 0.0091 Supporting Reference Compounds 108 E-value 71.232
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.314 Statistical Significance 0.1849 Supporting Reference Compounds 715 E-value 1439.82
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.314 Statistical Significance 0.275 Supporting Reference Compounds 1301 E-value 2140.93
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.314 Statistical Significance 0.2208 Supporting Reference Compounds 785 E-value 1719.3
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.314 Statistical Significance 0.2539 Supporting Reference Compounds 1029 E-value 1976.75
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.314 Statistical Significance 0.23 Supporting Reference Compounds 764 E-value 1790.38
Click to view 3D structure	Vascular endothelial growth factor receptor 3	P35916	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.314 Statistical Significance 0.2074 Supporting Reference Compounds 687 E-value 1614.98
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.314 Statistical Significance 0.2313 Supporting Reference Compounds 733 E-value 1800.96
Click to view 3D structure	LIM domain kinase 1	P53667	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.314 Statistical Significance 0.1973 Supporting Reference Compounds 565 E-value 1536.12
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.314 Statistical Significance 0.2194 Supporting Reference Compounds 637 E-value 1707.93
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.314 Statistical Significance 0.2431 Supporting Reference Compounds 708 E-value 1892.59
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.3 Statistical Significance 0.0794 Supporting Reference Compounds 234 E-value 618.201
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.314 Statistical Significance 0.0459 Supporting Reference Compounds 215 E-value 357.717
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.314 Statistical Significance 0.3061 Supporting Reference Compounds 1158 E-value 2382.73
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.314 Statistical Significance 0.313 Supporting Reference Compounds 1017 E-value 2436.52
Click to view 3D structure	SRSF protein kinase 1	Q96SB4	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.314 Statistical Significance 0.2029 Supporting Reference Compounds 486 E-value 1579.33
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.314 Statistical Significance 0.2955 Supporting Reference Compounds 905 E-value 2300.6
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.314 Statistical Significance 0.2869 Supporting Reference Compounds 754 E-value 2233.49
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.314 Statistical Significance 0.3225 Supporting Reference Compounds 961 E-value 2510.48
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.314 Statistical Significance 0.2749 Supporting Reference Compounds 727 E-value 2140.46
Click to view 3D structure	STE20-like serine/threonine-protein kinase	Q9H2G2	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.314 Statistical Significance 0.2195 Supporting Reference Compounds 515 E-value 1708.87