2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile

• ChemBase编号: 122628
• 分子式: C14H14N2O2
• 平均质量: 242.27316
• 单一同位素质量: 242.1055277
• SMILES: c1(n2c(cc(c2C)C=O)C)c(c(c(o1)C)C)C#N
• Canonical SMILES: O=Cc1cc(n(c1C)c1oc(c(c1C#N)C)C)C
• InChI: InChI=1S/C14H14N2O2/c1-8-5-12(7-17)10(3)16(8)14-13(6-15)9(2)11(4)18-14/h5,7H,1-4H3
• InChIKey: FPCJBOFNZMKRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile
• IUPAC传统名: 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile
• 别名: 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile

登记号

• PubChem SID: 162216981
• PubChem CID: 4770386

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6899
• LogD (pH = 7.4): 1.6899
• Log P: 1.6899
• 摩尔折射率: 80.373 cm^3
• 极化性: 25.30938 Å^3
• 极化表面积: 58.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true