1-ethylpyrrolidine-2,5-dione

• ChemBase ID: 1670
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: CCN1C(=O)CCC1=O
• Canonical SMILES: CCN1C(=O)CCC1=O
• InChI: InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3
• InChIKey: GHAZCVNUKKZTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpyrrolidine-2,5-dione
• IUPAC Traditional name: N-ethylsuccinimide
• Synonyms: 1-Ethyl-Pyrrolidine-2,5-Dione

Database IDs

• PubChem SID: 46507776; 160965127
• PubChem CID: 16842

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.41298753
• LogD (pH = 7.4): -0.41298753
• Log P: -0.41298753
• Molar Refractivity: 31.9267 cm^3
• Polarizability: 12.384712 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.09
• LOG S: 0.68
• Solubility (Water): 6.15e+02 g/l

DETAILS

DrugBank - DB01902

Drug information: experimental