1-benzyl-3-bromopyrrolidin-2-one

• ChemBase ID: 294827
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: O=C1N(Cc2ccccc2)CCC1Br
• Canonical SMILES: BrC1CCN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C11H12BrNO/c12-10-6-7-13(11(10)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: JDALTJHKFDANJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-bromopyrrolidin-2-one
• IUPAC Traditional name: 1-benzyl-3-bromopyrrolidin-2-one
• Synonyms: 1-Benzyl-3-bromopyrrolidin-2-one

Database IDs

• CAS Number: 77868-84-9
• MDL Number: MFCD18N/A89244
• PubChem SID: 180680358
• PubChem CID: 10729590

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9647671
• LogD (pH = 7.4): 1.9647671
• Log P: 1.9647671
• Molar Refractivity: 59.2503 cm^3
• Polarizability: 22.705584 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%