3,3-dimethylpyrrolidine-2,5-dione

• ChemBase ID: 265489
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N1C(=O)C(CC1=O)(C)C
• Canonical SMILES: O=C1NC(=O)C(C1)(C)C
• InChI: InChI=1S/C6H9NO2/c1-6(2)3-4(8)7-5(6)9/h3H2,1-2H3,(H,7,8,9)
• InChIKey: JVQHRYVXOWBSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3,3-dimethylpyrrolidine-2,5-dione
• Synonyms: 3,3-dimethylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD00030656
• PubChem SID: 164321399
• PubChem CID: 225678

CALCULATED PROPERTIES

• Acid pKa: 10.729691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10552649
• LogD (pH = 7.4): 0.105328105
• Log P: 0.10552902
• Molar Refractivity: 31.3569 cm^3
• Polarizability: 12.384712 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.134

Product Information

• Purity: 95%