3-bromo-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 274872
• Molecular Formular: C7H12BrNO
• Molecular Mass: 206.08028
• Monoisotopic Mass: 205.01022601
• SMILES: N1(C(=O)C(CC1)Br)C(C)C
• Canonical SMILES: CC(N1CCC(C1=O)Br)C
• InChI: InChI=1S/C7H12BrNO/c1-5(2)9-4-3-6(8)7(9)10/h5-6H,3-4H2,1-2H3
• InChIKey: CHQRTHCYGHJYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-isopropylpyrrolidin-2-one
• Synonyms: 3-bromo-1-(propan-2-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18886539
• PubChem SID: 164330782
• PubChem CID: 63788047

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0136769
• LogD (pH = 7.4): 1.0136769
• Log P: 1.0136769
• Molar Refractivity: 43.8051 cm^3
• Polarizability: 16.92581 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%