3-(5-formylpyridin-2-yl)benzonitrile

• ChemBase ID: 812124
• Molecular Formular: C13H8N2O
• Molecular Mass: 208.21542
• Monoisotopic Mass: 208.06366289
• SMILES: c1(cc(ccc1)c1ncc(cc1)C=O)C#N
• Canonical SMILES: O=Cc1ccc(nc1)c1cccc(c1)C#N
• InChI: InChI=1S/C13H8N2O/c14-7-10-2-1-3-12(6-10)13-5-4-11(9-16)8-15-13/h1-6,8-9H
• InChIKey: FEFGZXNIJXVUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formylpyridin-2-yl)benzonitrile
• IUPAC Traditional name: 3-(5-formylpyridin-2-yl)benzonitrile
• Synonyms: 3-(5-FORMYL-PYRIDIN-2-YL)-BENZONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3552294
• LogD (pH = 7.4): 2.357222
• Log P: 2.3572476
• Molar Refractivity: 60.9709 cm^3
• Polarizability: 24.137703 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%