1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 42174
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1c(n(c(=O)c(c1C)C#N)C)C
• Canonical SMILES: N#Cc1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C9H10N2O/c1-6-4-7(2)11(3)9(12)8(6)5-10/h4H,1-3H3
• InChIKey: YHNFRZWVZUMYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1,4,6-trimethyl-2-oxopyridine-3-carbonitrile
• Synonyms: 1,4,6-Trimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 64038-03-5
• MDL Number: MFCD00829059
• PubChem SID: 162046937
• PubChem CID: 46479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49783057
• LogD (pH = 7.4): 0.49783057
• Log P: 0.49783057
• Molar Refractivity: 48.0967 cm^3
• Polarizability: 17.149618 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%