6-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

• ChemBase编号: 272737
• 分子式: C11H12N2O
• 平均质量: 188.22578
• 单一同位素质量: 188.09496301
• SMILES: c1(c(=O)[nH]c2c(c1)CC(CC2)C)C#N
• Canonical SMILES: N#Cc1cc2CC(C)CCc2[nH]c1=O
• InChI: InChI=1S/C11H12N2O/c1-7-2-3-10-8(4-7)5-9(6-12)11(14)13-10/h5,7H,2-4H2,1H3,(H,13,14)
• InChIKey: HAKGMNDLRXMAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
• IUPAC传统名: 6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• 别名: 6-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

登记号

• MDL号: MFCD16070467
• PubChem SID: 164328647
• PubChem CID: 53549797

理论计算性质

• Acid pKa: 7.899082
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0630071
• LogD (pH = 7.4): 0.96040493
• Log P: 1.0645387
• 摩尔折射率: 55.0714 cm^3
• 极化性: 20.102669 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.407

产品相关信息

• 纯度: 95%