2-bromo-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 76749
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: n1c(c(no1)C(=O)CBr)C
• Canonical SMILES: Cc1nonc1C(=O)CBr
• InChI: InChI=1S/C5H5BrN2O2/c1-3-5(4(9)2-6)8-10-7-3/h2H2,1H3
• InChIKey: JFYIHIPQJMAIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: 2-Bromo-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one; 3-(Bromoacetyl)-4-methyl-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD00505140
• PubChem SID: 162041652
• PubChem CID: 1415505

CALCULATED PROPERTIES

• Acid pKa: 12.573065
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35979813
• LogD (pH = 7.4): 0.35979527
• Log P: 0.3597982
• Molar Refractivity: 38.7876 cm^3
• Polarizability: 14.11946 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant