6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid

C16H12N2O3 — CID 43453019

IUPAC6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
SMILESC#Cc1cccc(NC(=O)c2ccc(C(=O)O)c(C)n2)c1
InChIInChI=1S/C16H12N2O3/c1-3-11-5-4-6-12(9-11)18-15(19)14-8-7-13(16(20)21)10(2)17-14/h1,4-9H,2H3,(H,18,19)(H,20,21)
InChIKeyWIFPBWLIQIFELH-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.32
Rot. Bonds3

About 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid

6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid (PubChem CID 43453019) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
PubChem CID43453019
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
SMILESC#Cc1cccc(NC(=O)c2ccc(C(=O)O)c(C)n2)c1
InChIInChI=1S/C16H12N2O3/c1-3-11-5-4-6-12(9-11)18-15(19)14-8-7-13(16(20)21)10(2)17-14/h1,4-9H,2H3,(H,18,19)(H,20,21)
InChIKeyWIFPBWLIQIFELH-UHFFFAOYSA-N
XLogP2.32
TPSA79.29 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 ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 62233805
N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47443678
6-[(3-bromo-4-methylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 63334423
4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
CID 158130623
6-[(4-bromo-3-methylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 43453090
6-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 43453140
6-[(3-bromo-4-fluorophenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 104780403
6-[(3-chloro-2-methylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 43453081
6-[(3-bromo-5-methylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 107577295
5-amino-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 81316402
2-methyl-6-(thiophen-3-ylcarbamoyl)pyridine-3-carboxylic acid
CID 66353771
N-(3-cyanophenyl)-2,6-dimethylpyridine-3-carboxamide
CID 47300067

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid (CID 43453019) is 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid is C#Cc1cccc(NC(=O)c2ccc(C(=O)O)c(C)n2)c1.
What is the InChIKey of 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid?
The InChIKey is WIFPBWLIQIFELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-3-11-5-4-6-12(9-11)18-15(19)14-8-7-13(16(20)21)10(2)17-14/h1,4-9H,2H3,(H,18,19)(H,20,21).
What are the key properties of 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid?
6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 43453019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).