ChemFOnt: Showing chemical card for {hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid (CFc000146486)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:06 UTC

Chemfont ID

CFc000146486

Molecule Identification

Common Name

{hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid

Definition

{hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. Based on a literature review very few articles have been published on {hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{hydroxy[2-(methylamino)phenyl]methylidene}carbamate	Generator

Chemical Formula

C₉H₁₀N₂O₃

Average Molecular Weight

194.19

Monoisotopic Molecular Weight

194.06914219

IUPAC Name

{hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid

Traditional Name

hydroxy[2-(methylamino)phenyl]methylidenecarbamic acid

CAS Registry Number

Not Available

SMILES

CNC1=CC=CC=C1C(O)=NC(O)=O

InChI Identifier

InChI=1S/C9H10N2O3/c1-10-7-5-3-2-4-6(7)8(12)11-9(13)14/h2-5,10H,1H3,(H,11,12)(H,13,14)

InChI Key

RYVOCSMJHRSVQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Phenylalkylamines

Alternative Parents

Substituents

Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Carbonic acid derivative
Secondary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen 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	0.76 g/L	ALOGPS
logP	1.12	ALOGPS
logP	0.33	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
pKa (Strongest Basic)	2.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.07 m³·mol⁻¹	ChemAxon
Polarizability	19.07 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

HMDB0166078

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 {hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid (CFc000146486)

MOL for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)

3D MOL for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)

3D SDF for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)

3D-SDF for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)

PDB for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)

3D PDB for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)

SMILES for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)

INCHI for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)

Structure for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)

3D Structure for CFc000146486 ({hydroxy[2-(methylamino)phenyl]methylidene}carbamic acid)