4-hydroxy-7-methyl-2,3-dihydro-1H-indene-5-carbonitrile

• ChemBase编号: 79369
• 分子式: C11H11NO
• 平均质量: 173.21114
• 单一同位素质量: 173.08406398
• SMILES: N#Cc1cc(c2c(c1O)CCC2)C
• Canonical SMILES: N#Cc1cc(C)c2c(c1O)CCC2
• InChI: InChI=1S/C11H11NO/c1-7-5-8(6-12)11(13)10-4-2-3-9(7)10/h5,13H,2-4H2,1H3
• InChIKey: SUNGPCACCUIUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-7-methyl-2,3-dihydro-1H-indene-5-carbonitrile
• IUPAC传统名: 4-hydroxy-7-methyl-2,3-dihydro-1H-indene-5-carbonitrile
• 别名: 5-Cyano-4-hydroxy-7-methylindane

登记号

• MDL号: MFCD00097595
• PubChem SID: 162044132
• PubChem CID: 2775010

理论计算性质

• Acid pKa: 8.808924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0466719
• LogD (pH = 7.4): 3.0303774
• Log P: 3.0468836
• 摩尔折射率: 51.6829 cm^3
• 极化性: 19.166689 Å^3
• 极化表面积: 44.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true