ChemFOnt: Showing chemical card for [(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid (CFc000135177)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:07:57 UTC

Chemfont ID

CFc000135177

Molecule Identification

Common Name

[(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid

Definition

[(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on [(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3,4-Dihydroxyphenyl)(hydroxy)methylidene]carbamate	Generator

Chemical Formula

C₈H₇NO₅

Average Molecular Weight

197.146

Monoisotopic Molecular Weight

197.032422329

IUPAC Name

[(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid

Traditional Name

(3,4-dihydroxyphenyl)(hydroxy)methylidenecarbamic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H7NO5/c10-5-2-1-4(3-6(5)11)7(12)9-8(13)14/h1-3,10-11H,(H,9,12)(H,13,14)

InChI Key

SGTRSMVGEYDISY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Carbonic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	1.68 g/L	ALOGPS
logP	0.88	ALOGPS
logP	1.05	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.37	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.35 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.84 m³·mol⁻¹	ChemAxon
Polarizability	17.6 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

HMDB0154769

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid (CFc000135177)

MOL for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)

3D MOL for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)

3D SDF for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)

3D-SDF for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)

PDB for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)

3D PDB for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)

SMILES for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)

INCHI for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)

Structure for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)

3D Structure for CFc000135177 ([(3,4-dihydroxyphenyl)(hydroxy)methylidene]carbamic acid)