3-(4-bromophenyl)-3-methylpyrrolidine-2,5-dione

• ChemBase ID: 268382
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: C1(=O)NC(=O)CC1(c1ccc(cc1)Br)C
• Canonical SMILES: O=C1NC(=O)CC1(C)c1ccc(cc1)Br
• InChI: InChI=1S/C11H10BrNO2/c1-11(6-9(14)13-10(11)15)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,13,14,15)
• InChIKey: CWULAGWRHCWUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-3-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(4-bromophenyl)-3-methylpyrrolidine-2,5-dione
• Synonyms: 3-(4-bromophenyl)-3-methylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD11207821
• PubChem SID: 164324292
• PubChem CID: 43155341

CALCULATED PROPERTIES

• Acid pKa: 9.826927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0080655
• LogD (pH = 7.4): 2.0064821
• Log P: 2.0080857
• Molar Refractivity: 59.0747 cm^3
• Polarizability: 22.950438 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%