N-[(3E)-1H,2H,3H,4H-cyclopenta[b]indol-3-ylidene]hydroxylamine

• ChemBase编号: 124832
• 分子式: C11H10N2O
• 平均质量: 186.2099
• 单一同位素质量: 186.07931295
• SMILES: c12c(c3c([nH]1)cccc3)CC/C/2=N\O
• Canonical SMILES: O/N=C/1\CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C11H10N2O/c14-13-10-6-5-8-7-3-1-2-4-9(7)12-11(8)10/h1-4,12,14H,5-6H2/b13-10+
• InChIKey: NODAYMBGYRYLKA-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3E)-1H,2H,3H,4H-cyclopenta[b]indol-3-ylidene]hydroxylamine
• IUPAC传统名: N-[(3E)-1H,2H,4H-cyclopenta[b]indol-3-ylidene]hydroxylamine
• 别名: (E)-1,2-dihydrocyclopenta[b]indol-3(4H)-one oxime

登记号

• PubChem SID: 162219185
• PubChem CID: 5493272

理论计算性质

• Acid pKa: 12.517327
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8643274
• LogD (pH = 7.4): 1.8647896
• Log P: 1.8647989
• 摩尔折射率: 54.5114 cm^3
• 极化性: 21.678263 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true