1-(5-bromo-2-chlorophenyl)pyrrolidin-2-one

• ChemBase ID: 276725
• Molecular Formular: C10H9BrClNO
• Molecular Mass: 274.54156
• Monoisotopic Mass: 272.95560359
• SMILES: N1(c2cc(ccc2Cl)Br)C(=O)CCC1
• Canonical SMILES: Brc1ccc(c(c1)N1CCCC1=O)Cl
• InChI: InChI=1S/C10H9BrClNO/c11-7-3-4-8(12)9(6-7)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2
• InChIKey: KFDZNALEEFWYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-chlorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(5-bromo-2-chlorophenyl)pyrrolidin-2-one
• Synonyms: 1-(5-bromo-2-chlorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD17247400
• PubChem SID: 164332635
• PubChem CID: 53621859

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6748226
• LogD (pH = 7.4): 2.6748226
• Log P: 2.6748226
• Molar Refractivity: 59.3598 cm^3
• Polarizability: 22.942518 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.278

Product Information

• Purity: 95%