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

• ChemBase ID: 121238
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(=O)n(c(ccc1C#N)C)C
• Canonical SMILES: N#Cc1ccc(n(c1=O)C)C
• InChI: InChI=1S/C8H8N2O/c1-6-3-4-7(5-9)8(11)10(6)2/h3-4H,1-2H3
• InChIKey: LWVAFJMWTMYUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10478930
• PubChem SID: 162215591
• PubChem CID: 24219840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2544693
• LogD (pH = 7.4): 0.2544693
• Log P: 0.2544693
• Molar Refractivity: 43.8147 cm^3
• Polarizability: 15.312738 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.106

Product Information

• Purity: 95%