ChemFOnt: Showing chemical card for 3-Nitro-2-nitrooxybenzoic acid (CFc000237197)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:21 UTC

Chemfont ID

CFc000237197

Molecule Identification

Common Name

3-Nitro-2-nitrooxybenzoic acid

Definition

3-nitro-2-(nitrooxy)benzoic 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 3-nitro-2-(nitrooxy)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Nitro-2-(nitrooxy)benzoate	Generator
3-Nitro-2-nitrooxybenzoate	Generator

Chemical Formula

C₇H₄N₂O₇

Average Molecular Weight

228.116

Monoisotopic Molecular Weight

228.001850477

IUPAC Name

3-nitro-2-(nitrooxy)benzoic acid

Traditional Name

3-nitro-2-(nitrooxy)benzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H4N2O7/c10-7(11)4-2-1-3-5(8(12)13)6(4)16-9(14)15/h1-3H,(H,10,11)

InChI Key

SWVZFBQBTSLCKF-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
Benzoic acid
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Benzoyl
Organic nitrate
C-nitro compound
Organic nitro compound
Organic nitric acid or derivatives
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Carboxylic acid
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic salt
Organic cation
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	0.13 g/L	ALOGPS
logP	1.78	ALOGPS
logP	1.44	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.44	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	132.81 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.31 m³·mol⁻¹	ChemAxon
Polarizability	17.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257673

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10607849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21864131

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Nitro-2-nitrooxybenzoic acid (CFc000237197)

MOL for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)

3D MOL for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)

3D SDF for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)

3D-SDF for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)

PDB for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)

3D PDB for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)

SMILES for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)

INCHI for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)

Structure for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)

3D Structure for CFc000237197 (3-Nitro-2-nitrooxybenzoic acid)