ChemFOnt: Showing chemical card for [(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid (CFc000139460)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:06 UTC

Chemfont ID

CFc000139460

Molecule Identification

Common Name

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

Definition

SCHEMBL6993698 belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on SCHEMBL6993698.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₁NO₅

Average Molecular Weight

225.2

Monoisotopic Molecular Weight

225.063722458

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C(O)=NC(O)=O

InChI Identifier

InChI=1S/C10H11NO5/c1-15-7-4-3-6(5-8(7)16-2)9(12)11-10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)

InChI Key

AAMDBXUVMAMZDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Alkyl aryl ether
Carbamic acid
Carbamic acid derivative
Ether
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	0.4 g/L	ALOGPS
logP	0.95	ALOGPS
logP	1.34	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.64	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.8 m³·mol⁻¹	ChemAxon
Polarizability	21.66 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

HMDB0159052

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

21202799

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid (CFc000139460)

MOL for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)

3D MOL for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)

3D SDF for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)

3D-SDF for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)

PDB for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)

3D PDB for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)

SMILES for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)

INCHI for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)

Structure for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)

3D Structure for CFc000139460 ([(3,4-dimethoxyphenyl)(hydroxy)methylidene]carbamic acid)