3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid

C16H12N2O3 — CID 60748959

IUPAC3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cccc1C(=O)O
InChIInChI=1S/C16H12N2O3/c1-10-13(16(20)21)6-3-7-14(10)18-15(19)12-5-2-4-11(8-12)9-17/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyBJXMSYDDHTYYRR-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.82
Rot. Bonds3

About 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid

3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid (PubChem CID 60748959) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
PubChem CID60748959
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cccc1C(=O)O
InChIInChI=1S/C16H12N2O3/c1-10-13(16(20)21)6-3-7-14(10)18-15(19)12-5-2-4-11(8-12)9-17/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyBJXMSYDDHTYYRR-UHFFFAOYSA-N
XLogP2.82
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
CID 108745882
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624
2-[(3-cyanobenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7758774
4-anilino-2-[(3-cyanobenzoyl)amino]benzoic acid
CID 143240126
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
N-(2-chloro-4-methylphenyl)-3-cyanobenzamide
CID 7760531
N-(5-chloro-2-methylphenyl)-3-cyanobenzamide
CID 7719573
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 10448085
3-[(4-amino-3-fluorobenzoyl)amino]-2-methylbenzoic acid
CID 63188108
3-[(3-amino-4-chlorobenzoyl)amino]-2-methylbenzoic acid
CID 43696580
3-[(2-fluoropyridine-4-carbonyl)amino]-2-methylbenzoic acid
CID 61295104

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid (CID 60748959) is 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid is Cc1c(NC(=O)c2cccc(C#N)c2)cccc1C(=O)O.
What is the InChIKey of 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid?
The InChIKey is BJXMSYDDHTYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-13(16(20)21)6-3-7-14(10)18-15(19)12-5-2-4-11(8-12)9-17/h2-8H,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid?
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 60748959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).