1-[(hydroxyimino)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 107294
• 分子式: C10H15NO2
• 平均质量: 181.2316
• 单一同位素质量: 181.11027873
• SMILES: CC1(C)C2CCC1(/C=N/O)C(=O)C2
• Canonical SMILES: O/N=C/C12CCC(C2(C)C)CC1=O
• InChI: InChI=1S/C10H15NO2/c1-9(2)7-3-4-10(9,6-11-13)8(12)5-7/h6-7,13H,3-5H2,1-2H3
• InChIKey: OMMDNSUNUBLEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(hydroxyimino)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 1-[(hydroxyimino)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• 别名: ISONITROSO-D-CAMPHOR

登记号

• PubChem SID: 162106095
• PubChem CID: 71300196

理论计算性质

• Acid pKa: 8.9192705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.594814
• LogD (pH = 7.4): 1.5825794
• Log P: 1.5955417
• 摩尔折射率: 49.1055 cm^3
• 极化性: 19.195208 Å^3
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05203258

MP Biomedicals Rare Chemical collection