30625-98-0 ((4-(4-nitrophenyl)but-3-en-2-one)

快速询单

结构式：

4-(4-nitrophenyl)but-3-en-2-oneMOL文件

CAS号：

30625-98-0

英文名称：

4-(4-nitrophenyl)but-3-en-2-one

分子式：

C₁₀H₉NO₃

分子量：

191.183362722397

4-(4-nitrophenyl)but-3-en-2-one(30625-98-0)名称与标识符

名称

英文别名：

3-Buten-2-one, 4-(4-nitrophenyl)-, (E)-;4-(4-nitrophenyl)but-3-en-2-one;(Z)-4-(4-Nitrophenyl)-3-buten-2-one;SCHEMBL279483;NSC68341;(E)-4-(4-nitrophenyl)but-3-en-2-one;(3E)-4-(4-nitrophenyl)but-3-en-2-one;AKOS001377365;4-(4-NITROPHENYL)-3-BUTEN-2-ONE;3490-37-7;3-Buten-2-one 4-[p-nitrophenyl]-cis-;MFCD00661313;AMY25147;CS-0160976;s12360;CHEMBL72829;A911555;4-nitrobenzalacetone;3-Buten-2-one,4-(4-nitrophenyl)-;SCHEMBL811912;EN300-332272;Z234875198;NSC-68341;(3Z)-4-(4-Nitrophenyl)-3-buten-2-one;EINECS 213-422-7;EN300-140690;30625-98-0;DTXSID10876273;AS-19975;3-Buten-2-one, 4-(4-nitrophenyl)-, (Z)-;946-49-6;4-(p-Nitrophenyl)-3-butene-2-one;

标识符

MDL：

MFCD00661313

InChIKey：

KMCRQJMZUHNLKJ-NSCUHMNNSA-N

Inchi：

1S/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3/b3-2+

SMILES：

O=C(C)/C=C/C1C=CC(=CC=1)[N+](=O)[O-]

4-(4-nitrophenyl)but-3-en-2-one(30625-98-0)物化性质

实验特性

PSA : 60.21

计算特性

精确分子量 : 191.05827
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 3
同位素质量 : 191.058243149g/mol
重原子数量 : 14
复杂度 : 247
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 : 1
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） : 1.7
拓扑分子极性表面积 : 62.9Å²

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