N-[4-(aminocarbonyl)phenyl]-4-nitrobenzamide (CED0191768)

Record Information

Version

1.0

Creation Date

2016-06-03 12:16:12 UTC

Update Date

2026-08-19 04:29:22 UTC

Accession Number

CHEM044461

Identification

Common Name

N-[4-(aminocarbonyl)phenyl]-4-nitrobenzamide

Class

Small Molecule

Description

N-[4-(aminocarbonyl)phenyl]-4-nitrobenzamide is an organic compound with the formula C14H11N3O4 and an average molecular weight of 285.26 g/mol. N-[4-(aminocarbonyl)phenyl]-4-nitrobenzamide belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. It is classified within the superclass of benzenoids. This compound has been found in or released from one recorded source: drinking water and water supply, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Carbamoylphenyl)-4-nitrobenzene-1-carboximidate	Generator

Chemical Formula

C₁₄H₁₁N₃O₄

Average Molecular Mass

285.259 g/mol

Monoisotopic Mass

285.075 g/mol

CAS Registry Number

93839-21-5

IUPAC Name

N-(4-carbamoylphenyl)-4-nitrobenzene-1-carboximidic acid

Traditional Name

N-(4-carbamoylphenyl)-4-nitrobenzenecarboximidic acid

SMILES

NC(=O)C1=CC=C(C=C1)N=C(O)C1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C14H11N3O4/c15-13(18)9-1-5-11(6-2-9)16-14(19)10-3-7-12(8-4-10)17(20)21/h1-8H,(H2,15,18)(H,16,19)

InChI Key

FANLHXKNWWSLIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzamide
Benzoic acid or derivatives
Nitrobenzene
Nitroaromatic compound
Benzoyl
Carboxamide group
C-nitro compound
Primary carboxylic acid amide
Secondary carboxylic acid amide
Organic nitro compound
Organic oxoazanium
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic zwitterion
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.025 g/L	ALOGPS
logP	1.5	ALOGPS
logP	2.58	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.5 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.75 m³·mol⁻¹	ChemAxon
Polarizability	28.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-0090000000-373ade0b17b32fbd3d9a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-8c65a16c912267083613	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-4930000000-40a9eeb0da1489052882	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-5964c41ca9d49e61a5f3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1190000000-f7bc0ffc690032434cec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-5cf2cb6d3e2e320d94c5	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
2917.0	Log mg/kg	[1600:5200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	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	Protein max	P61244	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	0.622794
Click to view 3D structure	Nitric oxide synthase 3	P70313	Mus musculus	Predicted (SEA)	1.79053
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	36.9784
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	261.885
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 B	P63146	Humans	Predicted (SEA)	2.56902
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	Humans	Predicted (SEA)	20.8636
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	338.878
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP14	Q460N5	Humans	Predicted (SEA)	27.6365
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP15	Q460N3	Humans	Predicted (SEA)	17.7496
Click to view 3D structure	Patatin-like phospholipase domain-containing protein 6	Q3TRM4	Mus musculus	Predicted (SEA)	40.0145
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	343.938
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP16	Q8N5Y8	Humans	Predicted (SEA)	8.87481
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP12	Q9H0J9	Humans	Predicted (SEA)	27.87
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	132.733
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	341.057
Click to view 3D structure	tRNA (guanine-N(1)-)-methyltransferase	P0A873	Escherichia coli (strain K12)	Predicted (SEA)	8.40772
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	440.004
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	161.459
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	131.254
Click to view 3D structure	NH(3)-dependent NAD(+) synthetase	Q81RP3	Bacillus anthracis	Predicted (SEA)	38.4575
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	120.044
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	55.3508
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	353.591
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	203.031