2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid

C15H11N3O3 — CID 63616249

IUPAC2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
SMILESN#CCc1ccc(NC(=O)c2ncccc2C(=O)O)cc1
InChIInChI=1S/C15H11N3O3/c16-8-7-10-3-5-11(6-4-10)18-14(19)13-12(15(20)21)2-1-9-17-13/h1-6,9H,7H2,(H,18,19)(H,20,21)
InChIKeyBXCWRLXGLYPENO-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.10
Rot. Bonds4

About 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid

2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 63616249) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID63616249
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
SMILESN#CCc1ccc(NC(=O)c2ncccc2C(=O)O)cc1
InChIInChI=1S/C15H11N3O3/c16-8-7-10-3-5-11(6-4-10)18-14(19)13-12(15(20)21)2-1-9-17-13/h1-6,9H,7H2,(H,18,19)(H,20,21)
InChIKeyBXCWRLXGLYPENO-UHFFFAOYSA-N
XLogP2.10
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(cyanomethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 78950821
2-[(4-carboxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 21231390
2-(cyanomethylcarbamoyl)pyridine-3-carboxylic acid
CID 57302140
2-[(3,4-dichlorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270655
2-[(3,4-difluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 19154756
N-[4-(cyanomethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 60682495
2-(1,2-oxazol-4-ylcarbamoyl)pyridine-3-carboxylic acid
CID 63615601
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]-N-phenylbenzamide
CID 8866379
3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide
CID 60599154
N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide
CID 2229918
N-[4-(cyanomethyl)phenyl]-3-fluoro-2-(methylamino)benzamide
CID 62662482
2-(prop-2-ynylcarbamoyl)pyridine-3-carboxylic acid
CID 63614574

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid (CID 63616249) is 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid is N#CCc1ccc(NC(=O)c2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is BXCWRLXGLYPENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-8-7-10-3-5-11(6-4-10)18-14(19)13-12(15(20)21)2-1-9-17-13/h1-6,9H,7H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid?
2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 63616249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).