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

• ChemBase编号: 124703
• 分子式: C12H12N2O
• 平均质量: 200.23648
• 单一同位素质量: 200.09496301
• SMILES: c12c(c3c([nH]1)ccc(c3)C)CC/C/2=N\O
• Canonical SMILES: O/N=C/1\CCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C12H12N2O/c1-7-2-4-10-9(6-7)8-3-5-11(14-15)12(8)13-10/h2,4,6,13,15H,3,5H2,1H3/b14-11+
• InChIKey: FQBSVYUVIDQJLF-SDNWHVSQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219056
• PubChem CID: 23826672

理论计算性质

• Acid pKa: 12.601366
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.377539
• LogD (pH = 7.4): 2.3782089
• Log P: 2.3782203
• 摩尔折射率: 59.5526 cm^3
• 极化性: 23.443153 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

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds