5-acetylpyridine-3-carbonitrile

• ChemBase ID: 804711
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1cc(cc(c1)C(=O)C)C#N
• Canonical SMILES: N#Cc1cncc(c1)C(=O)C
• InChI: InChI=1S/C8H6N2O/c1-6(11)8-2-7(3-9)4-10-5-8/h2,4-5H,1H3
• InChIKey: OIWARPXHQPSUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-acetylpyridine-3-carbonitrile
• Synonyms: 3-PYRIDINECARBONITRILE, 5-ACETYL-

Database IDs

• CAS Number: 135450-74-7

CALCULATED PROPERTIES

• Acid pKa: 15.371437
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16931547
• LogD (pH = 7.4): 0.16931707
• Log P: 0.1693171
• Molar Refractivity: 40.0255 cm^3
• Polarizability: 15.003914 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%