2-chloro-1-ethyl-5-formyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile

• ChemBase编号: 244990
• 分子式: C10H9ClN2O2
• 平均质量: 224.64366
• 单一同位素质量: 224.03525522
• SMILES: c1(c(n(c(=O)c(c1C)C=O)CC)Cl)C#N
• Canonical SMILES: O=Cc1c(C)c(C#N)c(n(c1=O)CC)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-3-13-9(11)7(4-12)6(2)8(5-14)10(13)15/h5H,3H2,1-2H3
• InChIKey: SIEMJMCULVFVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-ethyl-5-formyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
• IUPAC传统名: 2-chloro-1-ethyl-5-formyl-4-methyl-6-oxopyridine-3-carbonitrile
• 别名: 2-chloro-1-ethyl-5-formyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile

登记号

• MDL号: MFCD06655265
• PubChem SID: 164300900
• PubChem CID: 4961824

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59831464
• LogD (pH = 7.4): 0.59831464
• Log P: 0.59831464
• 摩尔折射率: 66.9502 cm^3
• 极化性: 20.99111 Å^3
• 极化表面积: 61.17 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): 0.992

产品相关信息

• 纯度: 95%