ChemFOnt: Showing chemical card for 5-Amino-2-nitrobenzoic acid (CFc000226281)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:24 UTC

Chemfont ID

CFc000226281

Molecule Identification

Common Name

5-Amino-2-nitrobenzoic acid

Definition

5-Amino-2-nitrobenzoic acid belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. Based on a literature review very few articles have been published on 5-Amino-2-nitrobenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Amino-2-nitrobenzoate	Generator

Chemical Formula

C₇H₆N₂O₄

Average Molecular Weight

182.135

Monoisotopic Molecular Weight

182.032756681

IUPAC Name

5-amino-2-nitrobenzoic acid

Traditional Name

5-amino-2-nitrobenzoic acid

CAS Registry Number

Not Available

SMILES

NC1=CC(C(O)=O)=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11)

InChI Key

KZZWQCKYLNIOBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Nitrobenzoic acids and derivatives

Alternative Parents

Substituents

Nitrobenzoate
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzoic acid
Nitrobenzene
Nitroaromatic compound
Benzoyl
Aniline or substituted anilines
Amino acid or derivatives
Amino acid
Organic nitro compound
C-nitro compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary amine
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	1.35	ALOGPS
logP	0.53	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.37	ChemAxon
pKa (Strongest Basic)	0.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.34 m³·mol⁻¹	ChemAxon
Polarizability	15.75 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

External Links

HMDB ID

HMDB0246745

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

83298

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Amino-2-nitrobenzoic acid (CFc000226281)

MOL for CFc000226281 (5-Amino-2-nitrobenzoic acid)

3D MOL for CFc000226281 (5-Amino-2-nitrobenzoic acid)

3D SDF for CFc000226281 (5-Amino-2-nitrobenzoic acid)

3D-SDF for CFc000226281 (5-Amino-2-nitrobenzoic acid)

PDB for CFc000226281 (5-Amino-2-nitrobenzoic acid)

3D PDB for CFc000226281 (5-Amino-2-nitrobenzoic acid)

SMILES for CFc000226281 (5-Amino-2-nitrobenzoic acid)

INCHI for CFc000226281 (5-Amino-2-nitrobenzoic acid)

Structure for CFc000226281 (5-Amino-2-nitrobenzoic acid)

3D Structure for CFc000226281 (5-Amino-2-nitrobenzoic acid)