3-bromo-1-(3,4-dichlorophenyl)pyrrolidin-2-one

• ChemBase ID: 247675
• Molecular Formular: C10H8BrCl2NO
• Molecular Mass: 308.98662
• Monoisotopic Mass: 306.91663124
• SMILES: N1(C(=O)C(CC1)Br)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1C(Br)CCN1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H8BrCl2NO/c11-7-3-4-14(10(7)15)6-1-2-8(12)9(13)5-6/h1-2,5,7H,3-4H2
• InChIKey: VUXMKBJIESFMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(3,4-dichlorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(3,4-dichlorophenyl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(3,4-dichlorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18886543
• PubChem SID: 164303585
• PubChem CID: 21815181

CALCULATED PROPERTIES

• Acid pKa: 18.610247
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1063418
• LogD (pH = 7.4): 3.1063418
• Log P: 3.1063418
• Molar Refractivity: 64.0249 cm^3
• Polarizability: 24.852198 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.281

Product Information

• Purity: 95%