(E)-N-{[3-nitro-4-(pyrrolidin-1-yl)phenyl]methylidene}hydroxylamine

• ChemBase编号: 233571
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: c1([N+](=O)[O-])c(N2CCCC2)ccc(c1)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C11H13N3O3/c15-12-8-9-3-4-10(11(7-9)14(16)17)13-5-1-2-6-13/h3-4,7-8,15H,1-2,5-6H2/b12-8+
• InChIKey: MNAFCQXXESLFJC-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[3-nitro-4-(pyrrolidin-1-yl)phenyl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[3-nitro-4-(pyrrolidin-1-yl)phenyl]methylidene}hydroxylamine
• 别名: 3-nitro-4-pyrrolidin-1-ylbenzaldehyde oxime

登记号

• MDL号: MFCD00758287
• PubChem SID: 164289481
• PubChem CID: 9625195

理论计算性质

• Acid pKa: 8.117567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.147831
• LogD (pH = 7.4): 2.073231
• Log P: 2.1490536
• 摩尔折射率: 65.758 cm^3
• 极化性: 23.263865 Å^3
• 极化表面积: 81.65 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): 2.837

产品相关信息

• 纯度: 95%