(E)-N-[(5-methyl-5H-1,4,2-dioxazol-3-yl)(phenyl)methylidene]hydroxylamine

• ChemBase编号: 182910
• 分子式: C10H10N2O3
• 平均质量: 206.198
• 单一同位素质量: 206.06914219
• SMILES: C1(=NOC(O1)C)/C(=N/O)/c1ccccc1
• Canonical SMILES: CC1ON=C(O1)/C(=N/O)/c1ccccc1
• InChI: InChI=1S/C10H10N2O3/c1-7-14-10(12-15-7)9(11-13)8-5-3-2-4-6-8/h2-7,13H,1H3/b11-9+
• InChIKey: YSMUOSSHRWSSSL-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-[(5-methyl-5H-1,4,2-dioxazol-3-yl)(phenyl)methylidene]hydroxylamine
• IUPAC传统名: (E)-N-[(5-methyl-5H-1,4,2-dioxazol-3-yl)(phenyl)methylidene]hydroxylamine

登记号

• PubChem SID: 164238820
• PubChem CID: 14448788

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.8467026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1663935
• LogD (pH = 7.4): 2.0362463
• Log P: 2.168344
• 摩尔折射率: 53.1022 cm^3
• 极化性: 20.513523 Å^3
• 极化表面积: 63.41 Å^2

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds