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

• ChemBase ID: 83341
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O=C(c1cccnc1)OCC=C
• Canonical SMILES: C=CCOC(=O)c1cccnc1
• InChI: InChI=1S/C9H9NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h2-5,7H,1,6H2
• InChIKey: SJUZMXLTUGZSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl pyridine-3-carboxylate
• IUPAC Traditional name: prop-2-en-1-yl pyridine-3-carboxylate
• Synonyms: allyl nicotinate

Database IDs

• MDL Number: MFCD00102321
• PubChem SID: 162070460
• PubChem CID: 117569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4881628
• LogD (pH = 7.4): 1.4902732
• Log P: 1.4903002
• Molar Refractivity: 45.0891 cm^3
• Polarizability: 17.293297 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true