2-[(E)-2-(pyridin-2-yl)ethenyl]phenol

• ChemBase ID: 120431
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: C(=C\c1ncccc1)/c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1/C=C/c1ccccn1
• InChI: InChI=1S/C13H11NO/c15-13-7-2-1-5-11(13)8-9-12-6-3-4-10-14-12/h1-10,15H/b9-8+
• InChIKey: QXGALKDRRMKWHN-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(pyridin-2-yl)ethenyl]phenol
• IUPAC Traditional name: 2-[(E)-2-(pyridin-2-yl)ethenyl]phenol
• Synonyms: (E)-2-(2-(pyridin-2-yl)vinyl)phenol

Database IDs

• PubChem SID: 162214784
• PubChem CID: 5708339

CALCULATED PROPERTIES

• Acid pKa: 9.297161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9688928
• LogD (pH = 7.4): 3.0193095
• Log P: 3.0255103
• Molar Refractivity: 60.8897 cm^3
• Polarizability: 23.250593 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true