2-ethoxyethyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

• ChemBase编号: 79832
• 分子式: C21H13N5O9
• 平均质量: 479.35602
• 单一同位素质量: 479.07132702
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])C(=O)OCCOCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCOCCOC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C21H13N5O9/c1-2-34-3-4-35-21(27)16-7-12(24(28)29)5-14-18(11(9-22)10-23)15-6-13(25(30)31)8-17(26(32)33)20(15)19(14)16/h5-8H,2-4H2,1H3
• InChIKey: WHOBMRMYOZFLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxyethyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate
• IUPAC传统名: 2-ethoxyethyl 9-(dicyanomethylidene)-2,5,7-trinitrofluorene-4-carboxylate
• 别名: 2-ethoxyethyl 9-(dicyanomethylidene)-2,5,7-trinitro-9H-fluorene-4-carboxylate

登记号

• MDL号: MFCD00218421
• PubChem SID: 162044595
• PubChem CID: 2775515

理论计算性质

• Acid pKa: 19.805754
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 3.4130006
• LogD (pH = 7.4): 3.4130006
• Log P: 3.4130006
• 摩尔折射率: 129.5152 cm^3
• 极化性: 43.892555 Å^3
• 极化表面积: 220.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true