2-methyl-1-[(4-methylphenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

• ChemBase ID: 41067
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: N1(C(=C(CCC1=O)C#N)C)Cc1ccc(cc1)C
• Canonical SMILES: N#CC1=C(C)N(C(=O)CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H16N2O/c1-11-3-5-13(6-4-11)10-17-12(2)14(9-16)7-8-15(17)18/h3-6H,7-8,10H2,1-2H3
• InChIKey: AWCIGKDESOWGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[(4-methylphenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-methyl-1-[(4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridine-3-carbonitrile
• Synonyms: 2-Methyl-1-(4-methylbenzyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD00975017
• PubChem SID: 162045830
• PubChem CID: 2763790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0705178
• LogD (pH = 7.4): 2.0705178
• Log P: 2.0705178
• Molar Refractivity: 72.3001 cm^3
• Polarizability: 26.902285 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%