ChemFOnt: Showing chemical card for [(4-aminophenyl)(hydroxy)methylidene]carbamic acid (CFc000156550)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:38 UTC

Chemfont ID

CFc000156550

Molecule Identification

Common Name

[(4-aminophenyl)(hydroxy)methylidene]carbamic acid

Definition

SCHEMBL6994749 belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring. Based on a literature review very few articles have been published on SCHEMBL6994749.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₈N₂O₃

Average Molecular Weight

180.163

Monoisotopic Molecular Weight

180.053492126

IUPAC Name

[(4-aminophenyl)(hydroxy)methylidene]carbamic acid

Traditional Name

(4-aminophenyl)(hydroxy)methylidenecarbamic acid

CAS Registry Number

Not Available

SMILES

NC1=CC=C(C=C1)C(O)=NC(O)=O

InChI Identifier

InChI=1S/C8H8N2O3/c9-6-3-1-5(2-4-6)7(11)10-8(12)13/h1-4H,9H2,(H,10,11)(H,12,13)

InChI Key

ARMMLECMMNNZJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzamides

Alternative Parents

Substituents

Aminobenzamide
Benzoyl
Aniline or substituted anilines
Amino acid or derivatives
Carbamic acid derivative
Carbamic acid
Carboxylic acid derivative
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1 g/L	ALOGPS
logP	0.63	ALOGPS
logP	-0.42	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	46.58 m³·mol⁻¹	ChemAxon
Polarizability	17.21 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

HMDB0176142

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21202723

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(4-aminophenyl)(hydroxy)methylidene]carbamic acid (CFc000156550)

MOL for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)

3D MOL for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)

3D SDF for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)

3D-SDF for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)

PDB for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)

3D PDB for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)

SMILES for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)

INCHI for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)

Structure for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)

3D Structure for CFc000156550 ([(4-aminophenyl)(hydroxy)methylidene]carbamic acid)