3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanenitrile

• ChemBase编号: 256457
• 分子式: C8H11N3O2
• 平均质量: 181.19184
• 单一同位素质量: 181.08512661
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCC#N
• Canonical SMILES: N#CCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C8H11N3O2/c1-8(2)6(12)11(5-3-4-9)7(13)10-8/h3,5H2,1-2H3,(H,10,13)
• InChIKey: YVFPANAAHOFIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanenitrile
• IUPAC传统名: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanenitrile
• 别名: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanenitrile

登记号

• MDL号: MFCD06382836
• PubChem SID: 164312367
• PubChem CID: 597160

理论计算性质

• Acid pKa: 9.392695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45212433
• LogD (pH = 7.4): -0.4564133
• Log P: -0.45206937
• 摩尔折射率: 44.9133 cm^3
• 极化性: 17.096064 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

• 疏水性(logP): -1.115

产品相关信息

• 纯度: 95%