1-(4-bromo-2,6-dimethylphenyl)pyrrolidin-2-one

• ChemBase ID: 248913
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N1(c2c(cc(cc2C)Br)C)C(=O)CCC1
• Canonical SMILES: Brc1cc(C)c(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C12H14BrNO/c1-8-6-10(13)7-9(2)12(8)14-5-3-4-11(14)15/h6-7H,3-5H2,1-2H3
• InChIKey: JLEMODKQEZKEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2,6-dimethylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-bromo-2,6-dimethylphenyl)pyrrolidin-2-one
• Synonyms: 1-(4-bromo-2,6-dimethylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD21014951
• PubChem SID: 164304823
• PubChem CID: 65500304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0976207
• LogD (pH = 7.4): 3.0976207
• Log P: 3.0976207
• Molar Refractivity: 64.6374 cm^3
• Polarizability: 24.46055 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%