2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid

C13H8N2O2 — CID 118478791

IUPAC2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C#Cc2ccccn2)c1
InChIInChI=1S/C13H8N2O2/c16-13(17)10-6-8-15-12(9-10)5-4-11-3-1-2-7-14-11/h1-3,6-9H,(H,16,17)
InChIKeyPABAUNWAYNOGKF-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.57
Rot. Bonds1

About 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid

2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid (PubChem CID 118478791) has the molecular formula C13H8N2O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid
PubChem CID118478791
Molecular FormulaC13H8N2O2
Molecular Weight224.22 g/mol
Exact Mass224.06
IUPAC Name2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C#Cc2ccccn2)c1
InChIInChI=1S/C13H8N2O2/c16-13(17)10-6-8-15-12(9-10)5-4-11-3-1-2-7-14-11/h1-3,6-9H,(H,16,17)
InChIKeyPABAUNWAYNOGKF-UHFFFAOYSA-N
XLogP1.57
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;osmium;bis(2-pyridin-2-ylpyridine)
CID 162025014
2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid
CID 170474880
2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid
CID 145018541
methyl 2-(2-phenylethynyl)pyridine-4-carboxylate
CID 22097571
5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid
CID 59463148
5-pyridin-2-ylpent-4-ynoic acid
CID 66598382
pyridine;pyridine-2,4-dicarboxylic acid
CID 159305579
2-[4-(4-carboxyphenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylic acid
CID 102183000
2-(4-carboxy-2-pyridinyl)-6-pyridin-2-ylpyrimidine-4-carboxylic acid
CID 118281877
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid (CID 118478791) is 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(C#Cc2ccccn2)c1.
What is the InChIKey of 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid?
The InChIKey is PABAUNWAYNOGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2/c16-13(17)10-6-8-15-12(9-10)5-4-11-3-1-2-7-14-11/h1-3,6-9H,(H,16,17).
What are the key properties of 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid?
2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118478791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).