3-(2-bromophenyl)-1-methylpiperazine-2,5-dione

• ChemBase ID: 116856
• Molecular Formular: C11H11BrN2O2
• Molecular Mass: 283.12124
• Monoisotopic Mass: 282.0003896
• SMILES: C1(C(=O)N(CC(=O)N1)C)c1c(Br)cccc1
• Canonical SMILES: O=C1CN(C)C(=O)C(N1)c1ccccc1Br
• InChI: InChI=1S/C11H11BrN2O2/c1-14-6-9(15)13-10(11(14)16)7-4-2-3-5-8(7)12/h2-5,10H,6H2,1H3,(H,13,15)
• InChIKey: DIBFPJFBGJVZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-1-methylpiperazine-2,5-dione
• IUPAC Traditional name: 3-(2-bromophenyl)-1-methylpiperazine-2,5-dione
• Synonyms: 3-(2-bromophenyl)-1-methylpiperazine-2,5-dione

Database IDs

• MDL Number: MFCD16631758
• PubChem SID: 162102346
• PubChem CID: 45496529

CALCULATED PROPERTIES

• Acid pKa: 9.831041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71827364
• LogD (pH = 7.4): 0.7168684
• Log P: 0.71829164
• Molar Refractivity: 62.4844 cm^3
• Polarizability: 24.119383 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.094

Product Information

• Purity: 95+%