52169-61-6 (3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮,3a,4,5,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione)

快速询单

结构式：

3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮MOL文件

CAS号：

52169-61-6

中文名称：

3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮

英文名称：

3a,4,5,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione

分子式：

C₈H₉NO₂

分子量：

151.162562131882

3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮(52169-61-6)名称与标识符

名称

中文别名：

3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮;

英文别名：

3A,4,5,7a-tetrahydro-1h-isoindole-1,3(2h)-dione;KSC494E6B;SPAMRUYRVYMHPV-UHFFFAOYSA-N;

标识符

InChIKey：

SPAMRUYRVYMHPV-UHFFFAOYSA-N

Inchi：

1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1,3,5-6H,2,4H2,(H,9,10,11)

SMILES：

O=C1C2CCC=CC2C(N1)=O

3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮(52169-61-6)物化性质

计算特性

精确分子量 : 151.063328530g/mol
氢键供体数量 : 1
氢键受体数量 : 2
可旋转化学键数量 : 0
同位素质量 : 151.063328530g/mol
重原子数量 : 11
复杂度 : 245
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 : 2
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 0.2
拓扑分子极性表面积 : 46.2

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52169-61-6 (3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮,3a,4,5,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione)

3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮(52169-61-6)名称与标识符

名称

标识符

3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮(52169-61-6)物化性质

计算特性

3A,4,5,7a-四氢-1H-异吲哚-1,3(2H)-二酮(52169-61-6)相关文献

目录