ChemFOnt: Showing chemical card for [hydroxy(2-hydroxyphenyl)methylidene]carbamic acid (CFc000141463)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:54 UTC

Chemfont ID

CFc000141463

Molecule Identification

Common Name

[hydroxy(2-hydroxyphenyl)methylidene]carbamic acid

Definition

carboxycarbamoyl phenol belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid. Based on a literature review a significant number of articles have been published on carboxycarbamoyl phenol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₇NO₄

Average Molecular Weight

181.147

Monoisotopic Molecular Weight

181.037507709

IUPAC Name

[hydroxy(2-hydroxyphenyl)methylidene]carbamic acid

Traditional Name

hydroxy(2-hydroxyphenyl)methylidenecarbamic acid

CAS Registry Number

Not Available

SMILES

OC(=O)N=C(O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C8H7NO4/c10-6-4-2-1-3-5(6)7(11)9-8(12)13/h1-4,10H,(H,9,11)(H,12,13)

InChI Key

VIOUPUHIJLAHAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylamides

Alternative Parents

Substituents

Salicylamide
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carbamic acid
Carbamic acid derivative
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
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	1.33 g/L	ALOGPS
logP	0.86	ALOGPS
logP	2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.67	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.86 m³·mol⁻¹	ChemAxon
Polarizability	16.51 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

HMDB0161055

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

21202757

PDB ID

Not Available

ChEBI ID

184423

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [hydroxy(2-hydroxyphenyl)methylidene]carbamic acid (CFc000141463)

MOL for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)

3D MOL for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)

3D SDF for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)

3D-SDF for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)

PDB for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)

3D PDB for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)

SMILES for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)

INCHI for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)

Structure for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)

3D Structure for CFc000141463 ([hydroxy(2-hydroxyphenyl)methylidene]carbamic acid)