1-(3-bromophenyl)pyrrolidin-2-one

• ChemBase ID: 257996
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N1(C(=O)CCC1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C10H10BrNO/c11-8-3-1-4-9(7-8)12-6-2-5-10(12)13/h1,3-4,7H,2,5-6H2
• InChIKey: QKSLLUAHJIQQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-bromophenyl)pyrrolidin-2-one
• Synonyms: 1-(3-bromophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD00624876
• PubChem SID: 164313906
• PubChem CID: 899668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.070778
• LogD (pH = 7.4): 2.070778
• Log P: 2.070778
• Molar Refractivity: 54.555 cm^3
• Polarizability: 20.96494 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.105

Product Information

• Purity: 95%