1-benzyl-5-methylpyrrolidin-2-one

• ChemBase ID: 236843
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(C(=O)CCC1C)Cc1ccccc1
• Canonical SMILES: CC1CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c1-10-7-8-12(14)13(10)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
• InChIKey: DGLZRVVVADDTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methylpyrrolidin-2-one
• IUPAC Traditional name: 1-benzyl-5-methylpyrrolidin-2-one
• Synonyms: 1-benzyl-5-methylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD22375225
• PubChem SID: 164292753
• PubChem CID: 11830201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7851148
• LogD (pH = 7.4): 1.7851149
• Log P: 1.7851149
• Molar Refractivity: 56.186 cm^3
• Polarizability: 21.858696 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.56

Product Information

• Purity: 95%