4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile

• ChemBase编号: 256598
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C13H13N3O2/c1-13(2)11(17)16(12(18)15-13)8-10-5-3-9(7-14)4-6-10/h3-6H,8H2,1-2H3,(H,15,18)
• InChIKey: OZOHJPOTJVYPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
• 别名: 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile

登记号

• MDL号: MFCD09928169
• PubChem SID: 164312508
• PubChem CID: 18975934

理论计算性质

• Acid pKa: 10.491959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3555506
• LogD (pH = 7.4): 1.3552078
• Log P: 1.355555
• 摩尔折射率: 65.4842 cm^3
• 极化性: 24.913115 Å^3
• 极化表面积: 73.2 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

• 熔点: 167 - 169°C
• 疏水性(logP): 1.174

产品相关信息

• 纯度: 95%