3-bromo-1-cyclopropylpyrrolidin-2-one

• ChemBase ID: 274870
• Molecular Formular: C7H10BrNO
• Molecular Mass: 204.0644
• Monoisotopic Mass: 202.99457595
• SMILES: N1(C(=O)C(CC1)Br)C1CC1
• Canonical SMILES: O=C1C(Br)CCN1C1CC1
• InChI: InChI=1S/C7H10BrNO/c8-6-3-4-9(7(6)10)5-1-2-5/h5-6H,1-4H2
• InChIKey: FLMMYHHUFMMQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18886504
• PubChem SID: 164330780
• PubChem CID: 10798210

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.70585847
• LogD (pH = 7.4): 0.70585847
• Log P: 0.70585847
• Molar Refractivity: 41.8489 cm^3
• Polarizability: 16.239893 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.64

Product Information

• Purity: 95%