(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

• ChemBase编号: 274370
• 分子式: C7H9NO
• 平均质量: 123.15246
• 单一同位素质量: 123.06841391
• SMILES: O1[C@@H]2[C@@H](C#N)C[C@H]1CC2
• Canonical SMILES: N#C[C@H]1C[C@@H]2O[C@H]1CC2
• InChI: InChI=1S/C7H9NO/c8-4-5-3-6-1-2-7(5)9-6/h5-7H,1-3H2/t5-,6-,7+/m1/s1
• InChIKey: SOCKWJNQKNADLU-QYNIQEEDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
• IUPAC传统名: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
• 别名: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

登记号

• MDL号: MFCD18838793
• PubChem SID: 164330280
• PubChem CID: 12282089

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49227935
• LogD (pH = 7.4): 0.49227935
• Log P: 0.49227935
• 摩尔折射率: 32.5001 cm^3
• 极化性: 12.714318 Å^3
• 极化表面积: 33.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.182

产品相关信息

• 纯度: 95%