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

• ChemBase编号: 76749
• 分子式: C5H5BrN2O2
• 平均质量: 205.0094
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 2-Bromo-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one; 3-(Bromoacetyl)-4-methyl-1,2,5-oxadiazole

登记号

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

理论计算性质

• Acid pKa: 12.573065
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35979813
• LogD (pH = 7.4): 0.35979527
• Log P: 0.3597982
• 摩尔折射率: 38.7876 cm^3
• 极化性: 14.11946 Å^3
• 极化表面积: 55.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant