N-[(3E)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-3-ylidene]hydroxylamine

• ChemBase编号: 124704
• 分子式: C11H9ClN2O
• 平均质量: 220.65496
• 单一同位素质量: 220.0403406
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)CC/C/2=N\O
• Canonical SMILES: O/N=C/1\CCc2c1[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O/c12-6-1-3-9-8(5-6)7-2-4-10(14-15)11(7)13-9/h1,3,5,13,15H,2,4H2/b14-10+
• InChIKey: SEQUKMZNYSQIRO-GXDHUFHOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3E)-7-chloro-1H,2H,3H,4H-cyclopenta[b]indol-3-ylidene]hydroxylamine
• IUPAC传统名: N-[(3E)-7-chloro-1H,2H,4H-cyclopenta[b]indol-3-ylidene]hydroxylamine
• 别名: (E)-7-chloro-1,2-dihydrocyclopenta[b]indol-3(4H)-one oxime

登记号

• PubChem SID: 162219057
• PubChem CID: 51052058

理论计算性质

• Acid pKa: 11.786942
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4687805
• LogD (pH = 7.4): 2.468825
• Log P: 2.4688437
• 摩尔折射率: 59.3162 cm^3
• 极化性: 23.518053 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