prop-2-yn-1-yl pyridine-3-carboxylate

• ChemBase ID: 83342
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O=C(c1cccnc1)OCC#C
• Canonical SMILES: C#CCOC(=O)c1cccnc1
• InChI: InChI=1S/C9H7NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h1,3-5,7H,6H2
• InChIKey: RIWRVCGSWRVFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl pyridine-3-carboxylate
• IUPAC Traditional name: prop-2-yn-1-yl pyridine-3-carboxylate
• Synonyms: prop-2-ynyl nicotinate

Database IDs

• MDL Number: MFCD00102322
• PubChem SID: 162070461
• PubChem CID: 2780127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9850188
• LogD (pH = 7.4): 0.9871067
• Log P: 0.9871334
• Molar Refractivity: 43.5066 cm^3
• Polarizability: 16.446346 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true