3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid

C16H12N2O3 — CID 62981166

IUPAC3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
SMILESCN(C(=O)c1cccc(C(=O)O)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H12N2O3/c1-18(14-7-2-4-11(8-14)10-17)15(19)12-5-3-6-13(9-12)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyOGOAHUPJBWLFOA-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.53
Rot. Bonds3

About 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid

3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid (PubChem CID 62981166) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
PubChem CID62981166
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
SMILESCN(C(=O)c1cccc(C(=O)O)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H12N2O3/c1-18(14-7-2-4-11(8-14)10-17)15(19)12-5-3-6-13(9-12)16(20)21/h2-9H,1H3,(H,20,21)
InChIKeyOGOAHUPJBWLFOA-UHFFFAOYSA-N
XLogP2.53
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969
N-(3-cyanophenyl)-3-hydroxy-N,4-dimethylbenzamide
CID 62983094
3,5-diamino-N-(3-cyanophenyl)-N-methylbenzamide
CID 62983145
N-(3-cyanophenyl)-N,2-dimethylpyridine-4-carboxamide
CID 106752946
3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide
CID 79467111
3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid
CID 115165495
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
N-(4-cyanophenyl)-3-(dimethylamino)-N-methylbenzamide
CID 62983461
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
3-cyanobenzoic acid;silver
CID 88821173
4-[butyl(methyl)amino]-N-(3-cyanophenyl)-N-methylbenzamide
CID 52822955
3-cyano-N-(3,5-dimethoxyphenyl)-N-methylbenzamide
CID 99829830

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid (CID 62981166) is 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid is CN(C(=O)c1cccc(C(=O)O)c1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid?
The InChIKey is OGOAHUPJBWLFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-18(14-7-2-4-11(8-14)10-17)15(19)12-5-3-6-13(9-12)16(20)21/h2-9H,1H3,(H,20,21).
What are the key properties of 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid?
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid is sourced from PubChem (CID 62981166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).