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

• ChemBase ID: 811583
• Molecular Formular: C13H8N2O
• Molecular Mass: 208.21542
• Monoisotopic Mass: 208.06366289
• SMILES: c1(cc(ccc1)c1cncc(c1)C=O)C#N
• Canonical SMILES: O=Cc1cncc(c1)c1cccc(c1)C#N
• InChI: InChI=1S/C13H8N2O/c14-6-10-2-1-3-12(4-10)13-5-11(9-16)7-15-8-13/h1-5,7-9H
• InChIKey: BOHZZEDUACILBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887973-56-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9676379
• LogD (pH = 7.4): 1.9713497
• Log P: 1.9713973
• Molar Refractivity: 61.3429 cm^3
• Polarizability: 24.135632 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%