3-methyl-3-(propan-2-yl)pyrrolidine-2,5-dione

• ChemBase ID: 276079
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C1(=O)NC(=O)CC1(C(C)C)C
• Canonical SMILES: CC(C1(C)CC(=O)NC1=O)C
• InChI: InChI=1S/C8H13NO2/c1-5(2)8(3)4-6(10)9-7(8)11/h5H,4H2,1-3H3,(H,9,10,11)
• InChIKey: CPSVAKDWPALSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(propan-2-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-isopropyl-3-methylpyrrolidine-2,5-dione
• Synonyms: 3-methyl-3-(propan-2-yl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD11104167
• PubChem SID: 164331989
• PubChem CID: 43131938

CALCULATED PROPERTIES

• Acid pKa: 10.424224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83711165
• LogD (pH = 7.4): 0.83671093
• Log P: 0.8371168
• Molar Refractivity: 40.5065 cm^3
• Polarizability: 16.041395 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%