1-(2-bromoethyl)pyrrolidine-2,5-dione

• ChemBase ID: 254840
• Molecular Formular: C6H8BrNO2
• Molecular Mass: 206.03722
• Monoisotopic Mass: 204.9738405
• SMILES: N1(C(=O)CCC1=O)CCBr
• Canonical SMILES: BrCCN1C(=O)CCC1=O
• InChI: InChI=1S/C6H8BrNO2/c7-3-4-8-5(9)1-2-6(8)10/h1-4H2
• InChIKey: AXYDHHRUFSOIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2-bromoethyl)pyrrolidine-2,5-dione
• Synonyms: 1-(2-bromoethyl)pyrrolidine-2,5-dione

Database IDs

• CAS Number: 55943-72-1
• MDL Number: MFCD09807578
• PubChem SID: 164310750
• PubChem CID: 13561395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.08018961
• LogD (pH = 7.4): 0.08018961
• Log P: 0.08018961
• Molar Refractivity: 39.5049 cm^3
• Polarizability: 15.334433 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%