3,4-dichloro-1-(1-phenylethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 84669
• Molecular Formular: C12H9Cl2NO2
• Molecular Mass: 270.11136
• Monoisotopic Mass: 269.00103389
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)C(c1ccccc1)C
• Canonical SMILES: CC(N1C(=O)C(=C(C1=O)Cl)Cl)c1ccccc1
• InChI: InChI=1S/C12H9Cl2NO2/c1-7(8-5-3-2-4-6-8)15-11(16)9(13)10(14)12(15)17/h2-7H,1H3
• InChIKey: UXRVVKLFFIKFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-(1-phenylethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-(1-phenylethyl)pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-(1-phenylethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00728535
• PubChem SID: 162071785
• PubChem CID: 2782366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.506726
• LogD (pH = 7.4): 2.506726
• Log P: 2.506726
• Molar Refractivity: 66.8621 cm^3
• Polarizability: 25.450926 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true