4,6-dimethyl-2-oxo-1-propyl-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 799269
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: n1(c(=O)c(c(cc1C)C)C#N)CCC
• Canonical SMILES: CCCn1c(C)cc(c(c1=O)C#N)C
• InChI: InChI=1S/C11H14N2O/c1-4-5-13-9(3)6-8(2)10(7-12)11(13)14/h6H,4-5H2,1-3H3
• InChIKey: HNASVZNXLZNCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-1-propyl-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-1-propylpyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-oxo-1-propyl-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 94341-89-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3771609
• LogD (pH = 7.4): 1.3771609
• Log P: 1.3771609
• Molar Refractivity: 57.3693 cm^3
• Polarizability: 20.828161 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%