3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione

• ChemBase ID: 278442
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N1C(=O)C(CC1=O)(CC(C)C)C
• Canonical SMILES: CC(CC1(C)CC(=O)NC1=O)C
• InChI: InChI=1S/C9H15NO2/c1-6(2)4-9(3)5-7(11)10-8(9)12/h6H,4-5H2,1-3H3,(H,10,11,12)
• InChIKey: HVZOQKRESZAPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione
• Synonyms: 3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD11207843
• PubChem SID: 164334352
• PubChem CID: 43155368

CALCULATED PROPERTIES

• Acid pKa: 10.726766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2816828
• LogD (pH = 7.4): 1.2814832
• Log P: 1.2816855
• Molar Refractivity: 45.1075 cm^3
• Polarizability: 17.874617 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%