1-[3-(2-bromoacetyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 251639
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C12H12BrNO2/c13-8-11(15)9-3-1-4-10(7-9)14-6-2-5-12(14)16/h1,3-4,7H,2,5-6,8H2
• InChIKey: IWIPJGSNWJVQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-bromoacetyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(2-bromoacetyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[3-(bromoacetyl)phenyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD08444140
• PubChem SID: 164307549
• PubChem CID: 16226931

CALCULATED PROPERTIES

• Acid pKa: 15.384359
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5825118
• LogD (pH = 7.4): 1.5825118
• Log P: 1.5825118
• Molar Refractivity: 65.0717 cm^3
• Polarizability: 24.646872 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.049

Product Information

• Purity: 95%