1-methyl-4-oxo-1,4-dihydropyridine-3-carbonitrile

• ChemBase ID: 305655
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1cn(cc(c1=O)C#N)C
• Canonical SMILES: Cn1cc(C#N)c(=O)cc1
• InChI: InChI=1S/C7H6N2O/c1-9-3-2-7(10)6(4-8)5-9/h2-3,5H,1H3
• InChIKey: VVNHMAOQCMDJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-oxo-1,4-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-methyl-4-oxopyridine-3-carbonitrile
• Synonyms: Mallorepine

Database IDs

• CAS Number: 767-98-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4686582
• LogD (pH = 7.4): 0.4686582
• Log P: 0.4686582
• Molar Refractivity: 37.9647 cm^3
• Polarizability: 13.478181 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder