3-ethyl-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 112716
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: CCC1=C(C(=O)NC1=O)c1ccccc1
• Canonical SMILES: CCC1=C(C(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-2-9-10(12(15)13-11(9)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,14,15)
• InChIKey: HGUQFTHQSQFUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-ethyl-4-phenyl-1H-pyrrole-2,5-dione
• Synonyms: 2-PHENYL ETHYL MALEIMIDE

Database IDs

• PubChem SID: 162106879
• PubChem CID: 25022050

CALCULATED PROPERTIES

• Acid pKa: 10.121954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8722938
• LogD (pH = 7.4): 1.8714904
• Log P: 1.8723041
• Molar Refractivity: 56.7616 cm^3
• Polarizability: 21.750658 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225475

MP Biomedicals Rare Chemical collection