methyl 4-[(hydroxyimino)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 86324
• 分子式: C9H12N2O3
• 平均质量: 196.20318
• 单一同位素质量: 196.08479225
• SMILES: [nH]1c(c(c(c1C)/C=N/O)C(=O)OC)C
• Canonical SMILES: O/N=C/c1c(C)[nH]c(c1C(=O)OC)C
• InChI: InChI=1S/C9H12N2O3/c1-5-7(4-10-13)8(6(2)11-5)9(12)14-3/h4,11,13H,1-3H3
• InChIKey: QYIHBVKWVUQEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(hydroxyimino)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl 4-[(hydroxyimino)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• 别名: methyl 4-(hydroxyiminomethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

登记号

• CAS号: 175205-92-2
• MDL号: MFCD00203868
• PubChem SID: 162073440
• PubChem CID: 5703721

理论计算性质

• Acid pKa: 10.051103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1775239
• LogD (pH = 7.4): 1.1767447
• Log P: 1.1777117
• 摩尔折射率: 53.5472 cm^3
• 极化性: 19.297974 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true