1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

• ChemBase编号: 276772
• 分子式: C9H13NO
• 平均质量: 151.20562
• 单一同位素质量: 151.09971404
• SMILES: C12(OC(CC1C#N)(CC2)C)C
• Canonical SMILES: CC12CCC(O1)(CC2C#N)C
• InChI: InChI=1S/C9H13NO/c1-8-3-4-9(2,11-8)7(5-8)6-10/h7H,3-5H2,1-2H3
• InChIKey: HOBHWASTCNRNFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19382295
• PubChem SID: 164332682
• PubChem CID: 14705730

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0534327
• LogD (pH = 7.4): 1.0534327
• Log P: 1.0534327
• 摩尔折射率: 41.7765 cm^3
• 极化性: 16.386126 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): 0.856

产品相关信息

• 纯度: 95%