2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid

C13H10N2O2 — CID 145018541

IUPAC2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C#CC2=NCCC=C2)c1
InChIInChI=1S/C13H10N2O2/c16-13(17)10-6-8-15-12(9-10)5-4-11-3-1-2-7-14-11/h1,3,6,8-9H,2,7H2,(H,16,17)
InChIKeyOJMFUBFEHMPFNR-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.53
Rot. Bonds1

About 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid

2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid (PubChem CID 145018541) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid
PubChem CID145018541
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C#CC2=NCCC=C2)c1
InChIInChI=1S/C13H10N2O2/c16-13(17)10-6-8-15-12(9-10)5-4-11-3-1-2-7-14-11/h1,3,6,8-9H,2,7H2,(H,16,17)
InChIKeyOJMFUBFEHMPFNR-UHFFFAOYSA-N
XLogP1.53
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.53
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-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid
CID 118478791
2-(3-cyanoprop-1-ynyl)pyridine-4-carboxylic acid
CID 170474880
methyl 2-(2-phenylethynyl)pyridine-4-carboxylate
CID 22097571
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylic acid
CID 118949073
2-[(2-hydroxycyclohexyl)-methylamino]pyridine-4-carboxylic acid
CID 102632507
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189
2-cyclohex-2-en-1-ylsulfanylpyridine-4-carboxylic acid
CID 114619584
2-[(S)-amino(cyclopropyl)methyl]pyridine-4-carboxylic acid
CID 130665479
magnesium 2-(4-carboxylato-2-pyridinyl)pyridine-4-carboxylate
CID 174186060
2-hydrazinylpyridine-4-carboxylic acid
CID 26967246
2-(trideuteriomethyl)pyridine-4-carboxylic acid
CID 175823393

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid (CID 145018541) is 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(C#CC2=NCCC=C2)c1.
What is the InChIKey of 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid?
The InChIKey is OJMFUBFEHMPFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c16-13(17)10-6-8-15-12(9-10)5-4-11-3-1-2-7-14-11/h1,3,6,8-9H,2,7H2,(H,16,17).
What are the key properties of 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid?
2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydropyridin-6-yl)ethynyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145018541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).