1,3-dimethyl 2-(5-methyl-2,4-dinitrophenyl)propanedioate

• ChemBase编号: 75482
• 分子式: C12H12N2O8
• 平均质量: 312.23228
• 单一同位素质量: 312.05936535
• SMILES: O=C(OC)C(c1c(cc(c(c1)C)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)C(c1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C12H12N2O8/c1-6-4-7(10(11(15)21-2)12(16)22-3)9(14(19)20)5-8(6)13(17)18/h4-5,10H,1-3H3
• InChIKey: RYAWZUFEAJRVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 2-(5-methyl-2,4-dinitrophenyl)propanedioate
• IUPAC传统名: 1,3-dimethyl 2-(5-methyl-2,4-dinitrophenyl)propanedioate
• 别名: Dimethyl 2-(5-methyl-2,4-dinitrophenyl)malonate; Dimethyl (5-methyl-2,4-dinitrophenyl)malonate 98%

登记号

• MDL号: MFCD09475811
• PubChem SID: 162040400
• PubChem CID: 26369828

理论计算性质

• Acid pKa: 1.8911526
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0256329
• LogD (pH = 7.4): -1.1662159
• Log P: 2.030851
• 摩尔折射率: 72.8861 cm^3
• 极化性: 26.896202 Å^3
• 极化表面积: 144.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant