5-methyl-1,2,3-oxadiazole-4-carbonyl chloride

• ChemBase编号: 90982
• 分子式: C4H3ClN2O2
• 平均质量: 146.53182
• 单一同位素质量: 145.98830503
• SMILES: n1nc(c(o1)C)C(=O)Cl
• Canonical SMILES: Cc1onnc1C(=O)Cl
• InChI: InChI=1S/C4H3ClN2O2/c1-2-3(4(5)8)6-7-9-2/h1H3
• InChIKey: WBQAFCSENHHIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,2,3-oxadiazole-4-carbonyl chloride
• IUPAC传统名: 5-methyl-1,2,3-oxadiazole-4-carbonyl chloride
• 别名: 5-Methyl-1,2,3-oxadiazole-4-carbonyl chloride 95%

登记号

• MDL号: MFCD08235239
• PubChem SID: 162077686
• PubChem CID: 26967351

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73323953
• LogD (pH = 7.4): 0.7332396
• Log P: 0.7332396
• 摩尔折射率: 31.7494 cm^3
• 极化性: 11.267413 Å^3
• 极化表面积: 55.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true