ChemFOnt: Showing chemical card for 5-Nitro-2-(3-phenylpropylamino)benzoic acid (CFc000235291)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:52 UTC

Chemfont ID

CFc000235291

Molecule Identification

Common Name

5-Nitro-2-(3-phenylpropylamino)benzoic acid

Definition

NPPB 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 NPPB.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Nitro-2-(3-phenylpropylamino)benzoic acid	MeSH
NPPB	KEGG
5-Nitro-2-(3-phenylpropylamino)benzoate	Generator

Chemical Formula

C₁₆H₁₆N₂O₄

Average Molecular Weight

300.314

Monoisotopic Molecular Weight

300.111007003

IUPAC Name

5-nitro-2-[(3-phenylpropyl)amino]benzoic acid

Traditional Name

NPPB

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(NCCCC2=CC=CC=C2)C=CC(=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)

InChI Key

WBSMIPAMAXNXFS-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
Phenylpropylamine
Benzoic acid
Nitrobenzene
Nitroaromatic compound
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Aralkylamine
Vinylogous amide
Amino acid or derivatives
C-nitro compound
Amino acid
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxoazanium
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

nitrobenzoic acid (CHEBI:34457 )

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	0.0042 g/L	ALOGPS
logP	3.76	ALOGPS
logP	4.15	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.47 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	83.8 m³·mol⁻¹	ChemAxon
Polarizability	31.3 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

External Links

HMDB ID

HMDB0255766

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00049007

Chemspider ID

4390

KEGG Compound ID

C13705

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ventricular natriuretic peptide

METLIN ID

Not Available

PubChem Compound

4549

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Nitro-2-(3-phenylpropylamino)benzoic acid (CFc000235291)

MOL for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)

3D MOL for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)

3D SDF for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)

3D-SDF for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)

PDB for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)

3D PDB for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)

SMILES for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)

INCHI for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)

Structure for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)

3D Structure for CFc000235291 (5-Nitro-2-(3-phenylpropylamino)benzoic acid)