3-[(4-cyanophenyl)carbamoylamino]benzoic acid

C15H11N3O3 — CID 16786471

IUPAC3-[(4-cyanophenyl)carbamoylamino]benzoic acid
SMILESN#Cc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H11N3O3/c16-9-10-4-6-12(7-5-10)17-15(21)18-13-3-1-2-11(8-13)14(19)20/h1-8H,(H,19,20)(H2,17,18,21)
InChIKeyHYHXDGGQXLXJEO-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.90
Rot. Bonds3

About 3-[(4-cyanophenyl)carbamoylamino]benzoic acid

3-[(4-cyanophenyl)carbamoylamino]benzoic acid (PubChem CID 16786471) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)carbamoylamino]benzoic acid
PubChem CID16786471
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name3-[(4-cyanophenyl)carbamoylamino]benzoic acid
SMILESN#Cc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H11N3O3/c16-9-10-4-6-12(7-5-10)17-15(21)18-13-3-1-2-11(8-13)14(19)20/h1-8H,(H,19,20)(H2,17,18,21)
InChIKeyHYHXDGGQXLXJEO-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

N-[3-[(4-cyanophenyl)carbamoylamino]phenyl]acetamide
CID 108884114
1-(4-cyanophenyl)-3-(3-formylphenyl)urea
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3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
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1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
4-[(4-cyanophenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 63650036
3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid
CID 139741227
2-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16792146
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
1-(3-cyanophenyl)-3-pyridin-4-ylurea
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1-(4-cyanophenyl)-3-(2,6-dimethylphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-[(4-cyanophenyl)carbamoylamino]benzoic acid (CID 16786471) is 3-[(4-cyanophenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-[(4-cyanophenyl)carbamoylamino]benzoic acid is N#Cc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)carbamoylamino]benzoic acid?
The InChIKey is HYHXDGGQXLXJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-9-10-4-6-12(7-5-10)17-15(21)18-13-3-1-2-11(8-13)14(19)20/h1-8H,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(4-cyanophenyl)carbamoylamino]benzoic acid?
3-[(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 3-[(4-cyanophenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 16786471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).