5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 79308
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: [nH]1c(=O)c(cc(c1C)C(=O)C)C#N
• Canonical SMILES: N#Cc1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
• InChIKey: BPHCKZKXAHIRPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-Acetyl-2-oxo-6-methyl-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 52600-53-0
• MDL Number: MFCD00174249
• PubChem SID: 162044071
• PubChem CID: 2765476

CALCULATED PROPERTIES

• Acid pKa: 7.125229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21352835
• LogD (pH = 7.4): -0.5798522
• Log P: -0.20452738
• Molar Refractivity: 48.4683 cm^3
• Polarizability: 17.259382 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant