N'-(2-hydroxy-1-methyl-5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)carbohydrazide

• ChemBase编号: 80203
• 分子式: C6H7N5O5
• 平均质量: 229.15028
• 单一同位素质量: 229.04471835
• SMILES: n1c(n(c(=O)c(c1NNC=O)[N+](=O)[O-])C)O
• Canonical SMILES: O=CNNc1nc(O)n(c(=O)c1[N+](=O)[O-])C
• InChI: InChI=1S/C6H7N5O5/c1-10-5(13)3(11(15)16)4(8-6(10)14)9-7-2-12/h2,9H,1H3,(H,7,12)(H,8,14)
• InChIKey: NJTIEYRGNRQUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-hydroxy-1-methyl-5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)carbohydrazide
• IUPAC传统名: N'-(2-hydroxy-1-methyl-5-nitro-6-oxopyrimidin-4-yl)carbohydrazide
• 别名: N'-(2-hydroxy-1-methyl-5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)formic hydrazide

登记号

• MDL号: MFCD00829290
• PubChem SID: 162067323
• PubChem CID: 3769100

理论计算性质

• Acid pKa: 5.4118385
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4257394
• LogD (pH = 7.4): -3.0590103
• Log P: -1.0785497
• 摩尔折射率: 69.4856 cm^3
• 极化性: 17.925966 Å^3
• 极化表面积: 139.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true