1-(2H3)methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one

• ChemBase ID: 173466
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(cncc(c1)C1N(C(=O)CC1)C)C
• Canonical SMILES: Cc1cncc(c1)C1CCC(=O)N1C
• InChI: InChI=1S/C11H14N2O/c1-8-5-9(7-12-6-8)10-3-4-11(14)13(10)2/h5-7,10H,3-4H2,1-2H3
• InChIKey: WHWUCUXJDGPSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(^2H₃)methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one
• Synonyms: 1-(Methyl-d3)-5-(5-methyl-3-pyridinyl)-2-pyrrolidinone; 5-Methylcotinine-d3

Database IDs

• CAS Number: 1217003-12-7
• PubChem SID: 164229376
• PubChem CID: 45039789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53968346
• LogD (pH = 7.4): 0.72098976
• Log P: 0.72405595
• Molar Refractivity: 54.3217 cm^3
• Polarizability: 20.875458 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid