4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid

C16H12N2O3 — CID 84589175

IUPAC4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
SMILESN#CCc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H12N2O3/c17-9-8-11-2-1-3-13(10-11)15(19)18-14-6-4-12(5-7-14)16(20)21/h1-7,10H,8H2,(H,18,19)(H,20,21)
InChIKeyPWQFGCWBDUJYNH-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.70
Rot. Bonds4

About 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid

4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid (PubChem CID 84589175) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
PubChem CID84589175
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid
SMILESN#CCc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H12N2O3/c17-9-8-11-2-1-3-13(10-11)15(19)18-14-6-4-12(5-7-14)16(20)21/h1-7,10H,8H2,(H,18,19)(H,20,21)
InChIKeyPWQFGCWBDUJYNH-UHFFFAOYSA-N
XLogP2.70
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82179539
3-(cyanomethyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
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3-(cyanomethyl)-N-(3,5-dimethylphenyl)benzamide
CID 82179559
3-(cyanomethyl)benzohydrazide
CID 68715824
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9260427
2-[[3-(cyanomethyl)benzoyl]amino]-2-methylpropanoic acid
CID 75482420
N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
CID 103955439
3-(cyanomethyl)-N-[6-[[3-(cyanomethyl)benzoyl]-methylamino]-3-pyridinyl]benzamide
CID 75390221
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
3-(cyanomethyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 78891272

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid (CID 84589175) is 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid is N#CCc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid?
The InChIKey is PWQFGCWBDUJYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-9-8-11-2-1-3-13(10-11)15(19)18-14-6-4-12(5-7-14)16(20)21/h1-7,10H,8H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid?
4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyanomethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 84589175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).