3-bromo-1-methylpyrrolidin-2-one

• ChemBase ID: 274869
• Molecular Formular: C5H8BrNO
• Molecular Mass: 178.02712
• Monoisotopic Mass: 176.97892588
• SMILES: C1(=O)N(CCC1Br)C
• Canonical SMILES: O=C1C(Br)CCN1C
• InChI: InChI=1S/C5H8BrNO/c1-7-3-2-4(6)5(7)8/h4H,2-3H2,1H3
• InChIKey: NFFDSZJZQBYUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-methylpyrrolidin-2-one
• Synonyms: 3-bromo-1-methylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD16877739
• PubChem SID: 164330779
• PubChem CID: 11182954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.24029396
• LogD (pH = 7.4): 0.24029396
• Log P: 0.24029396
• Molar Refractivity: 34.6377 cm^3
• Polarizability: 13.3440695 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%