ChemFOnt: Showing chemical card for 2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid (CFc000224590)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:12 UTC

Chemfont ID

CFc000224590

Molecule Identification

Common Name

2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid

Definition

2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on 2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloro-4-[(dimethylcarbamoyl)amino]benzoate	Generator
2-Chloro-4-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]benzoate	Generator

Chemical Formula

C₁₀H₁₁ClN₂O₃

Average Molecular Weight

242.66

Monoisotopic Molecular Weight

242.0458199

IUPAC Name

2-chloro-4-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]benzoic acid

Traditional Name

2-chloro-4-[N,N-dimethyl-(C-hydroxycarbonimidoyl)amino]benzoic acid

CAS Registry Number

Not Available

SMILES

CN(C)C(O)=NC1=CC(Cl)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H11ClN2O3/c1-13(2)10(16)12-6-3-4-7(9(14)15)8(11)5-6/h3-5H,1-2H3,(H,12,16)(H,14,15)

InChI Key

RXKVDCNQFKONLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

Halobenzoic acid
2-halobenzoic acid
Halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
N-phenylurea
Benzoic acid or derivatives
Benzoic acid
Benzoyl
1-carboxy-2-haloaromatic compound
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous halide
Urea
Carbonic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	1.36	ALOGPS
logP	1.35	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-4.7	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.61 m³·mol⁻¹	ChemAxon
Polarizability	23.47 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

HMDB0245054

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28109592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14651092

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid (CFc000224590)

MOL for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)

3D MOL for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)

3D SDF for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)

3D-SDF for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)

PDB for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)

3D PDB for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)

SMILES for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)

INCHI for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)

Structure for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)

3D Structure for CFc000224590 (2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid)