1-benzyl-5-methylpyrrolidine-2,4-dione

• ChemBase ID: 240633
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N1(C(=O)CC(=O)C1C)Cc1ccccc1
• Canonical SMILES: CC1C(=O)CC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H13NO2/c1-9-11(14)7-12(15)13(9)8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
• InChIKey: VWJMJWRMYMVQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methylpyrrolidine-2,4-dione
• IUPAC Traditional name: 1-benzyl-5-methylpyrrolidine-2,4-dione
• Synonyms: 1-benzyl-5-methylpyrrolidine-2,4-dione

Database IDs

• MDL Number: MFCD22392184
• PubChem SID: 164296543
• PubChem CID: 71756597

CALCULATED PROPERTIES

• Acid pKa: 10.5288925
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6334801
• LogD (pH = 7.4): 1.6331617
• Log P: 1.6334841
• Molar Refractivity: 56.7019 cm^3
• Polarizability: 21.926287 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.389

Product Information

• Purity: 95%