1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 308505
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1(=O)n(c(ccc1C#N)C)CC
• Canonical SMILES: N#Cc1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C9H10N2O/c1-3-11-7(2)4-5-8(6-10)9(11)12/h4-5H,3H2,1-2H3
• InChIKey: UMYUTRJIQOZBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-ethyl-6-methyl-2-oxopyridine-3-carbonitrile
• Synonyms: 1-ethyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 934605-94-4
• MDL Number: MFCD11505296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6112773
• LogD (pH = 7.4): 0.6112773
• Log P: 0.6112773
• Molar Refractivity: 48.5633 cm^3
• Polarizability: 17.149618 Å^3
• Polar Surface Area: 44.1 Å^2