3-(pyrrolidin-1-yl)pyrrolidine-2,5-dione

• ChemBase ID: 268666
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: C1(=O)NC(=O)CC1N1CCCC1
• Canonical SMILES: O=C1NC(=O)CC1N1CCCC1
• InChI: InChI=1S/C8H12N2O2/c11-7-5-6(8(12)9-7)10-3-1-2-4-10/h6H,1-5H2,(H,9,11,12)
• InChIKey: MJCFVTJYDSSDSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)pyrrolidine-2,5-dione
• Synonyms: 3-(pyrrolidin-1-yl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD16622178
• PubChem SID: 164324576
• PubChem CID: 23170957

CALCULATED PROPERTIES

• Acid pKa: 9.721623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0573628
• LogD (pH = 7.4): -1.2997304
• Log P: -0.72978234
• Molar Refractivity: 42.8874 cm^3
• Polarizability: 16.856695 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.305

Product Information

• Purity: 95%