1-butanoylpyrrolidine-2,5-dione

• ChemBase ID: 102921
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: CCCC(=O)N1C(=O)CCC1=O
• Canonical SMILES: CCCC(=O)N1C(=O)CCC1=O
• InChI: InChI=1S/C8H11NO3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h2-5H2,1H3
• InChIKey: JMRWANWXMCZNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butanoylpyrrolidine-2,5-dione
• IUPAC Traditional name: 1-butanoylpyrrolidine-2,5-dione
• Synonyms: N-BUTYRYLSUCCINIMIDE

Database IDs

• PubChem SID: 162105814
• PubChem CID: 44134595

CALCULATED PROPERTIES

• Acid pKa: 18.251245
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14024125
• LogD (pH = 7.4): 0.14024125
• Log P: 0.14024125
• Molar Refractivity: 41.0752 cm^3
• Polarizability: 16.173058 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C