10080-44-1 (6-[1-(hydroxyamino)propylidene]-4-methylcyclohexa-2,4-dien-1-one,6-[1-(hydroxyamino)propylidene]-4-methylcyclohexa-2,4-dien-1-one)

CAS号:
10080-44-1
中文名称:
6-[1-(hydroxyamino)propylidene]-4-methylcyclohexa-2,4-dien-1-one
英文名称:
6-[1-(hydroxyamino)propylidene]-4-methylcyclohexa-2,4-dien-1-one
分子式:
C10H13NO2
分子量:
179.215722799301

6-[1-(hydroxyamino)propylidene]-4-methylcyclohexa-2,4-dien-1-one(10080-44-1)名称与标识符

名称

中文别名:
6-[1-(hydroxyamino)propylidene]-4-methylcyclohexa-2,4-dien-1-one;
英文别名:
6-[1-(hydroxyamino)propylidene]-4-methylcyclohexa-2,4-dien-1-one;2-hydroxy-5-methyl propiophenone oxime;1-(2-hydroxy-5-methyl-phenyl)-propan-1-one oxime;1-(2-Hydroxy-5-methyl-phenyl)-propan-1-on-oxim;(2-hydroxy-5-methyl)propiophenone oxime;2-hydroxy-5-methylpropiophenoneoxime;1-Propanone, 1-(2-hydroxy-5-methylphenyl)-, oxime;ZINC05633771;CTK0D9949;AC1O9WKF;2-hydroxy-5-methyl propiophenone oxime; 1-(2-hydroxy-5-methyl-phenyl)-propan-1-one oxime; 1-(2-Hydroxy-5-methyl-phenyl)-propan-1-on-oxim; (2-hydroxy-5-methyl)propiophenone oxime; 2-hydroxy-5-methylpropiophenoneoxime; 1-Propanone, 1-(2-hydroxy-5-methylphenyl)-, oxime; ZINC05633771; CTK0D9949; AC1O9WKF;;10080-44-1;DTXSID40425430;

标识符

InChIKey:
ORIIBRPXSQXWGI-UHFFFAOYSA-N
Inchi:
1S/C10H13NO2/c1-3-9(11-13)8-6-7(2)4-5-10(8)12/h4-6,12-13H,3H2,1-2H3
SMILES:
OC1=CC=C(C)C=C1C(CC)=NO

6-[1-(hydroxyamino)propylidene]-4-methylcyclohexa-2,4-dien-1-one(10080-44-1)物化性质

实验特性

  • PSA : 49.33

计算特性

  • 精确分子量 : 179.09469
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 2
  • 同位素质量 : 179.094628657g/mol
  • 重原子数量 : 13
  • 复杂度 : 191
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 1
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.3
  • 拓扑分子极性表面积 : 52.8Ų