1-(butan-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 259691
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: N1(C(=O)C=CC1=O)C(CC)C
• Canonical SMILES: CCC(N1C(=O)C=CC1=O)C
• InChI: InChI=1S/C8H11NO2/c1-3-6(2)9-7(10)4-5-8(9)11/h4-6H,3H2,1-2H3
• InChIKey: MWASMIDVYJKRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(sec-butyl)pyrrole-2,5-dione
• Synonyms: 1-(butan-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11111132
• PubChem SID: 164315601
• PubChem CID: 19388273

CALCULATED PROPERTIES

• Polarizability: 15.794343 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8836785
• LogD (pH = 7.4): 0.8836785
• Log P: 0.8836785
• Molar Refractivity: 41.9395 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.187

Product Information

• Purity: 95%