3,4-dimethylpyrrolidine-2,5-dione

• ChemBase ID: 278977
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N1C(=O)C(C(C1=O)C)C
• Canonical SMILES: CC1C(=O)NC(=O)C1C
• InChI: InChI=1S/C6H9NO2/c1-3-4(2)6(9)7-5(3)8/h3-4H,1-2H3,(H,7,8,9)
• InChIKey: KKDOXQYWUITYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3,4-dimethylpyrrolidine-2,5-dione
• Synonyms: 3,4-dimethylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD12923609
• PubChem SID: 164334887
• PubChem CID: 3550866

CALCULATED PROPERTIES

• Log P: 0.09250099
• Molar Refractivity: 31.4304 cm^3
• Polarizability: 12.384712 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.4296465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09249595
• LogD (pH = 7.4): 0.09210017

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): -0.134

Product Information

• Purity: 95%