4-hydroxy-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

• ChemBase编号: 280312
• 分子式: C7H5F3N2O2
• 平均质量: 206.1220096
• 单一同位素质量: 206.03031207
• SMILES: C1(C(=C(NC1=O)C)C#N)(C(F)(F)F)O
• Canonical SMILES: N#CC1=C(C)NC(=O)C1(O)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c1-3-4(2-11)6(14,5(13)12-3)7(8,9)10/h14H,1H3,(H,12,13)
• InChIKey: OALKZUVZYOYOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 4-hydroxy-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
• 别名: 4-hydroxy-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

登记号

• MDL号: MFCD03855841
• PubChem SID: 180665843
• PubChem CID: 5235945

理论计算性质

• Acid pKa: 8.324709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.52037483
• LogD (pH = 7.4): -0.56847644
• Log P: -0.51972574
• 摩尔折射率: 39.9016 cm^3
• 极化性: 14.145623 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.976

产品相关信息

• 纯度: 95%