1-[1-(4-bromophenyl)-1-oxopropan-2-yl]pyrrolidine-2,5-dione

• ChemBase ID: 271623
• Molecular Formular: C13H12BrNO3
• Molecular Mass: 310.14328
• Monoisotopic Mass: 309.00005525
• SMILES: N1(C(C(=O)c2ccc(cc2)Br)C)C(=O)CCC1=O
• Canonical SMILES: CC(C(=O)c1ccc(cc1)Br)N1C(=O)CCC1=O
• InChI: InChI=1S/C13H12BrNO3/c1-8(15-11(16)6-7-12(15)17)13(18)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3
• InChIKey: YBWPSFGRBHJMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-bromophenyl)-1-oxopropan-2-yl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[1-(4-bromophenyl)-1-oxopropan-2-yl]pyrrolidine-2,5-dione
• Synonyms: 1-[1-(4-bromophenyl)-1-oxopropan-2-yl]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD18089397
• PubChem SID: 164327533
• PubChem CID: 50987524

CALCULATED PROPERTIES

• Acid pKa: 15.747235
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7999437
• LogD (pH = 7.4): 1.7999437
• Log P: 1.7999437
• Molar Refractivity: 69.1965 cm^3
• Polarizability: 26.723867 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%