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

• ChemBase ID: 41389
• Molecular Formular: C14H12Cl2N2O
• Molecular Mass: 295.16388
• Monoisotopic Mass: 294.03266837
• SMILES: N1(C(=C(CCC1=O)C#N)C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: N#CC1=C(C)N(C(=O)CC1)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H12Cl2N2O/c1-9-10(7-17)3-5-14(19)18(9)8-11-2-4-12(15)6-13(11)16/h2,4,6H,3,5,8H2,1H3
• InChIKey: BMZDBVJWORRVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00975040
• PubChem SID: 162046152
• PubChem CID: 2763937

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7651858
• LogD (pH = 7.4): 2.7651858
• Log P: 2.7651858
• Molar Refractivity: 76.8685 cm^3
• Polarizability: 28.919415 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%