5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 64372
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C#N
• Canonical SMILES: N#Cc1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C8H8N2O/c1-5-3-7(4-9)8(11)10-6(5)2/h3H,1-2H3,(H,10,11)
• InChIKey: BUGNNHLZTBPABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5,6-Dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 72716-80-4
• MDL Number: MFCD03004855
• PubChem SID: 162030111
• PubChem CID: 590532

CALCULATED PROPERTIES

• Acid pKa: 7.938827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27275655
• LogD (pH = 7.4): 0.17793113
• Log P: 0.2741545
• Molar Refractivity: 43.2 cm^3
• Polarizability: 15.312738 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%