(5E)-5-(hydroxyimino)-1-(2H3)methyl-3,3-dimethyl(2,2-2H2)cyclohexane-1-carbonitrile

• ChemBase编号: 170367
• 分子式: C10H16N2O
• 平均质量: 180.24684
• 单一同位素质量: 180.12626314
• SMILES: C1(C/C(=N\O)/CC(C1)(C)C#N)(C)C
• Canonical SMILES: O/N=C\1/CC(C)(C#N)CC(C1)(C)C
• InChI: InChI=1S/C10H16N2O/c1-9(2)4-8(12-13)5-10(3,6-9)7-11/h13H,4-6H2,1-3H3/b12-8+
• InChIKey: HKGGDIPODJYTOY-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-(hydroxyimino)-1-(^2H₃)methyl-3,3-dimethyl(2,2-^2H₂)cyclohexane-1-carbonitrile
• IUPAC传统名: (5E)-5-(hydroxyimino)-1-(^2H₃)methyl-3,3-dimethyl(2,2-^2H₂)cyclohexane-1-carbonitrile
• 别名: 5-(Hydroxyimino)-3,3-dimethyl-1-methyl-d3-cyclohexanecarbonitrile-d2; 5-(Hydroxyimino)-1,3,3-trimethyl-cyclohexanecarbonitrile-d5

登记号

• PubChem SID: 164226277
• PubChem CID: 71748940

理论计算性质

• Acid pKa: 10.875267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9214411
• LogD (pH = 7.4): 1.9213032
• Log P: 1.921448
• 摩尔折射率: 50.813 cm^3
• 极化性: 19.68333 Å^3
• 极化表面积: 56.38 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

• 外观: White Solid

详细说明

Toronto Research Chemicals - H918952

Intermediate in the preparation of labeled Isophorone Diamine (I821937).