2-acetylpyridine-4-carbonitrile

• ChemBase ID: 810429
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1(cc(ncc1)C(=O)C)C#N
• Canonical SMILES: N#Cc1ccnc(c1)C(=O)C
• InChI: InChI=1S/C8H6N2O/c1-6(11)8-4-7(5-9)2-3-10-8/h2-4H,1H3
• InChIKey: WISLYNBDMYWHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetylpyridine-4-carbonitrile
• IUPAC Traditional name: 2-acetylpyridine-4-carbonitrile
• Synonyms: 2-ACETYL-ISONICOTINONITRILE

Database IDs

• CAS Number: 37398-49-5

CALCULATED PROPERTIES

• Acid pKa: 14.800001
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5551674
• LogD (pH = 7.4): 0.5551674
• Log P: 0.55516744
• Molar Refractivity: 39.6535 cm^3
• Polarizability: 15.007505 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%