3-methylbutyl 9-(hydroxyimino)-2,5,7-trinitro-9H-fluorene-4-carboxylate

• ChemBase编号: 80054
• 分子式: C19H16N4O9
• 平均质量: 444.35174
• 单一同位素质量: 444.09172811
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=N\O)/c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCC(C)C)[O-]
• Canonical SMILES: O/N=C\1/c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)OCCC(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C19H16N4O9/c1-9(2)3-4-32-19(24)14-7-10(21(26)27)5-12-16(14)17-13(18(12)20-25)6-11(22(28)29)8-15(17)23(30)31/h5-9,25H,3-4H2,1-2H3
• InChIKey: DZKCJGGOCRMADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylbutyl 9-(hydroxyimino)-2,5,7-trinitro-9H-fluorene-4-carboxylate
• IUPAC传统名: 3-methylbutyl 9-(hydroxyimino)-2,5,7-trinitrofluorene-4-carboxylate
• 别名: isopentyl 9-hydroxyimino-2,5,7-trinitro-9H-fluorene-4-carboxylate

登记号

• MDL号: MFCD00275876
• PubChem SID: 162067174
• PubChem CID: 6183337

理论计算性质

• Acid pKa: 7.3877487
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 4.544842
• LogD (pH = 7.4): 4.2450805
• Log P: 4.550406
• 摩尔折射率: 111.955 cm^3
• 极化性: 41.367283 Å^3
• 极化表面积: 196.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true