1-(3-bromophenyl)pyrrolidin-3-one

• ChemBase ID: 272683
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N1(c2cc(Br)ccc2)CC(=O)CC1
• Canonical SMILES: O=C1CCN(C1)c1cccc(c1)Br
• InChI: InChI=1S/C10H10BrNO/c11-8-2-1-3-9(6-8)12-5-4-10(13)7-12/h1-3,6H,4-5,7H2
• InChIKey: HGFDCWZZKOGGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)pyrrolidin-3-one
• IUPAC Traditional name: 1-(3-bromophenyl)pyrrolidin-3-one
• Synonyms: 1-(3-bromophenyl)pyrrolidin-3-one

Database IDs

• MDL Number: MFCD11640418
• PubChem SID: 164328593
• PubChem CID: 23052789

CALCULATED PROPERTIES

• Acid pKa: 18.449764
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5959928
• LogD (pH = 7.4): 2.5959928
• Log P: 2.5959928
• Molar Refractivity: 55.8854 cm^3
• Polarizability: 20.98045 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%