3-amino-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

• ChemBase编号: 234088
• 分子式: C10H10N4O4
• 平均质量: 250.2108
• 单一同位素质量: 250.07020482
• SMILES: N1(C(=O)C(NC1=O)(c1ccc([N+](=O)[O-])cc1)C)N
• Canonical SMILES: O=C1NC(C(=O)N1N)(C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N4O4/c1-10(8(15)13(11)9(16)12-10)6-2-4-7(5-3-6)14(17)18/h2-5H,11H2,1H3,(H,12,16)
• InChIKey: DJXDKYMMYQHPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-amino-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
• 别名: 3-amino-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD05262723
• PubChem SID: 164289998
• PubChem CID: 3852179

理论计算性质

• Acid pKa: 9.879972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56230754
• LogD (pH = 7.4): 0.5610619
• Log P: 0.5624833
• 摩尔折射率: 61.9261 cm^3
• 极化性: 22.821562 Å^3
• 极化表面积: 121.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.053

产品相关信息

• 纯度: 95%