4-acetylpyridine-2-carbonitrile

• ChemBase ID: 811891
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1c(cc(cc1)C(=O)C)C#N
• Canonical SMILES: N#Cc1nccc(c1)C(=O)C
• InChI: InChI=1S/C8H6N2O/c1-6(11)7-2-3-10-8(4-7)5-9/h2-4H,1H3
• InChIKey: XBKYNNZZGLAYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52689-18-6

CALCULATED PROPERTIES

• Acid pKa: 15.641919
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55516726
• LogD (pH = 7.4): 0.55516744
• Log P: 0.55516744
• Molar Refractivity: 39.6535 cm^3
• Polarizability: 15.008759 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%