(E)-N-{[4-(morpholin-4-yl)-3-nitrophenyl]methylidene}hydroxylamine

• ChemBase编号: 233570
• 分子式: C11H13N3O4
• 平均质量: 251.23862
• 单一同位素质量: 251.09060591
• SMILES: c1([N+](=O)[O-])c(N2CCOCC2)ccc(c1)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H13N3O4/c15-12-8-9-1-2-10(11(7-9)14(16)17)13-3-5-18-6-4-13/h1-2,7-8,15H,3-6H2/b12-8+
• InChIKey: MEVRRKYKPCBYHM-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[4-(morpholin-4-yl)-3-nitrophenyl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[4-(morpholin-4-yl)-3-nitrophenyl]methylidene}hydroxylamine
• 别名: 4-morpholin-4-yl-3-nitrobenzaldehyde oxime

登记号

• MDL号: MFCD00758288
• PubChem SID: 164289480
• PubChem CID: 9600470

理论计算性质

• Acid pKa: 8.047036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5233766
• LogD (pH = 7.4): 1.4368521
• Log P: 1.5247556
• 摩尔折射率: 67.2915 cm^3
• 极化性: 24.00374 Å^3
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.858

产品相关信息

• 纯度: 95%