1H-Imidazole, 2-nitro- (CED0122740)

Record Information

Version

1.0

Creation Date

2026-03-31 21:04:24 UTC

Update Date

2026-08-22 12:43:09 UTC

Accession Number

CHEM057953

Identification

Common Name

1H-Imidazole, 2-nitro-

Class

Small Molecule

Description

1H-Imidazole, 2-nitro- is an organic compound with the chemical formula C3H3N3O2 and an average molecular weight of 113.08 g/mol. 1H-Imidazole, 2-nitro- belongs to the organic nitro compounds, a subclass of allyl-type 1,3-dipolar organic compounds within the organic compounds. This compound is associated with 10 recorded sources. Within the category of electrical and electronic equipment, it is found in electrodes, fixed capacitors and their manufacture, hybrid capacitors, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. It is also present in healthcare, pharmaceuticals and veterinary products in the form of antibiotics, and in food, food processing and cookware for food preservation. Additionally, it is found in household cleaning and consumer products, specifically within soap detergents and perfumes within detergents and soaps. Recorded exposure routes for 1H-Imidazole, 2-nitro- include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Amicin	ChEBI
Azomycin	ChEBI
Nitroimidazole	ChEBI
Azomycin, monohydrofluoride	MeSH
Azomycin, sodium salt	MeSH

Chemical Formula

C₃H₃N₃O₂

Average Molecular Mass

113.076 g/mol

Monoisotopic Mass

113.023 g/mol

CAS Registry Number

527-73-1;116421-32-0;151223-78-8

IUPAC Name

2-nitro-1H-imidazole

Traditional Name

2-nitroimidazole

SMILES

[O-][N+](=O)C1=NC=CN1

InChI Identifier

InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)

InChI Key

YZEUHQHUFTYLPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

Nitroaromatic compounds

Alternative Parents

Substituents

Nitroaromatic compound
Azole
Imidazole
Heteroaromatic compound
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic zwitterion
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:67135 )
imidazoles (CHEBI:67135 )

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

Property	Value	Source
Water Solubility	27.5 g/L	ALOGPS
logP	0.09	ALOGPS
logP	0.48	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	24.81 m³·mol⁻¹	ChemAxon
Polarizability	9.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-03dm-9500000000-4d775a82f5b2bc623670	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
644.0	Log mg/kg	[360:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	18.1389
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	1490.03
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	1044.5
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	7.70707
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	2455.13
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	1400.59
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	5060.9
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	489.827
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q63470	Rattus norvegicus	Predicted (SEA)	512.871
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	5472.26
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	2078.96
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	1547.33
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7004.17
Click to view 3D structure	3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	Humans	Predicted (SEA)	2484.17
Click to view 3D structure	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	13.4679
Click to view 3D structure	Death-associated protein kinase 3	O43293	Humans	Predicted (SEA)	5451.39
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	3983.86
Click to view 3D structure	Acetylcholine receptor subunit beta-like 2	P25162	Drosophila melanogaster	Predicted (SEA)	16.8154
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	4140.41
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	6739.41
Click to view 3D structure	Nitric oxide synthase 3	P70313	Mus musculus	Predicted (SEA)	98.2457
Click to view 3D structure	Glutamate receptor-interacting protein 1	P97879	Rattus norvegicus	Predicted (SEA)	12.923
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	5373.39
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	6125.33
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	6323.46