ChemFOnt: Showing chemical card for 3,5-Dinitrobenzoic acid (CFc000225603)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:08 UTC

Chemfont ID

CFc000225603

Molecule Identification

Common Name

3,5-Dinitrobenzoic acid

Definition

3,5-Dinitrobenzoic acid, also known as 3,5-dnba or dinitrobenzoate, 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 3,5-Dinitrobenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dinitrobenzenecarboxylic acid	ChEBI
3,5-DNBA	ChEBI
3-Carboxy-1,5-dinitrobenzene	ChEBI
Dinitrobenzoic acid	ChEBI
DNBA	ChEBI
3,5-Dinitrobenzenecarboxylate	Generator
Dinitrobenzoate	Generator
3,5-Dinitrobenzoate	Generator
4-Carboxy-2,6-dinitrophenyl	HMDB
3,5-Dinitrobenzoic acid, silver salt	HMDB

Chemical Formula

C₇H₄N₂O₆

Average Molecular Weight

212.117

Monoisotopic Molecular Weight

212.006935857

IUPAC Name

3,5-dinitrobenzoic acid

Traditional Name

3,5-dinitrobenzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O

InChI Identifier

InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)

InChI Key

VYWYYJYRVSBHJQ-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
Nitroaromatic compound
Benzoyl
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
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:73914 )
benzoic acids (CHEBI:73914 )

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	0.098 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.51	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.96 m³·mol⁻¹	ChemAxon
Polarizability	16.77 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

HMDB0246067

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3,5-Dinitrobenzoic_acid

METLIN ID

Not Available

PubChem Compound

7433

PDB ID

Not Available

ChEBI ID

73914

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Dinitrobenzoic acid (CFc000225603)

MOL for CFc000225603 (3,5-Dinitrobenzoic acid)

3D MOL for CFc000225603 (3,5-Dinitrobenzoic acid)

3D SDF for CFc000225603 (3,5-Dinitrobenzoic acid)

3D-SDF for CFc000225603 (3,5-Dinitrobenzoic acid)

PDB for CFc000225603 (3,5-Dinitrobenzoic acid)

3D PDB for CFc000225603 (3,5-Dinitrobenzoic acid)

SMILES for CFc000225603 (3,5-Dinitrobenzoic acid)

INCHI for CFc000225603 (3,5-Dinitrobenzoic acid)

Structure for CFc000225603 (3,5-Dinitrobenzoic acid)

3D Structure for CFc000225603 (3,5-Dinitrobenzoic acid)