2-[(4-cyanophenyl)carbamoylamino]benzoic acid

C15H11N3O3 — CID 16792146

IUPAC2-[(4-cyanophenyl)carbamoylamino]benzoic acid
SMILESN#Cc1ccc(NC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H11N3O3/c16-9-10-5-7-11(8-6-10)17-15(21)18-13-4-2-1-3-12(13)14(19)20/h1-8H,(H,19,20)(H2,17,18,21)
InChIKeyFECNPDVERBUKNC-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.90
Rot. Bonds3

About 2-[(4-cyanophenyl)carbamoylamino]benzoic acid

2-[(4-cyanophenyl)carbamoylamino]benzoic acid (PubChem CID 16792146) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)carbamoylamino]benzoic acid
PubChem CID16792146
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name2-[(4-cyanophenyl)carbamoylamino]benzoic acid
SMILESN#Cc1ccc(NC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H11N3O3/c16-9-10-5-7-11(8-6-10)17-15(21)18-13-4-2-1-3-12(13)14(19)20/h1-8H,(H,19,20)(H2,17,18,21)
InChIKeyFECNPDVERBUKNC-UHFFFAOYSA-N
XLogP2.90
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyanophenyl)carbamoylamino]benzoic acid
CID 61189461
1-(4-cyanophenyl)-3-(2-ethylphenyl)urea
CID 108991489
1-(4-cyanophenyl)-3-(2-cyclopropylphenyl)urea
CID 6422377
2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid
CID 155669391
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
1-(4-cyanophenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860121
2-[(3,5-difluorophenyl)carbamoylamino]benzoic acid
CID 61189563
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
N-phenyl-2-[[2-(phenylcarbamoyl)phenyl]carbamoylamino]benzamide
CID 139684594

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-[(4-cyanophenyl)carbamoylamino]benzoic acid (CID 16792146) is 2-[(4-cyanophenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-[(4-cyanophenyl)carbamoylamino]benzoic acid is N#Cc1ccc(NC(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)carbamoylamino]benzoic acid?
The InChIKey is FECNPDVERBUKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-9-10-5-7-11(8-6-10)17-15(21)18-13-4-2-1-3-12(13)14(19)20/h1-8H,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(4-cyanophenyl)carbamoylamino]benzoic acid?
2-[(4-cyanophenyl)carbamoylamino]benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 16792146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).