ChemFOnt: Showing chemical card for [(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid (CFc000164399)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:01 UTC

Chemfont ID

CFc000164399

Molecule Identification

Common Name

[(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid

Definition

[(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on [(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2,6-Dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamate	Generator

Chemical Formula

C₉H₉NO₅

Average Molecular Weight

211.173

Monoisotopic Molecular Weight

211.048072394

IUPAC Name

[(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid

Traditional Name

(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidenecarbamic acid

CAS Registry Number

Not Available

SMILES

CC1=C(O)C(C(O)=NC(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C9H9NO5/c1-4-2-3-5(11)6(7(4)12)8(13)10-9(14)15/h2-3,11-12H,1H3,(H,10,13)(H,14,15)

InChI Key

RWTYGSIOKGMUTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-cresol
P-cresol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Carbonic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
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	1.21 g/L	ALOGPS
logP	1.17	ALOGPS
logP	2.86	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.35 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	50.88 m³·mol⁻¹	ChemAxon
Polarizability	19.44 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

HMDB0184111

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 [(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid (CFc000164399)

MOL for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D MOL for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D SDF for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D-SDF for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)

PDB for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D PDB for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)

SMILES for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)

INCHI for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)

Structure for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)

3D Structure for CFc000164399 ([(2,6-dihydroxy-3-methylphenyl)(hydroxy)methylidene]carbamic acid)