HCID59129298

Methyl 4-(2-amino-5-nitrophenyl)-2,2-dimethylbut-3-ynoate

C13H14N2O4262.26 g/mol

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准SMILES: COC(=O)C(C)(C)C#Cc1cc([N+](=O)[O-])ccc1N
InChIKey: XQUMDFMLHVGPJM-UHFFFAOYSA-N
分子式: C13H14N2O4
平均分子量: 262.26 g/mol
单同位素质量: 262.09535693

COMPUTED

结构计算性质

已同步

XLogP: 2.2
极性表面积: 98.1 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 4
重原子: 19
形式电荷: 0
复杂度: 427

ALIASES

名称与别名

共 5 条

SCHEMBL1465548XQUMDFMLHVGPJM-UHFFFAOYSA-NDB-130124Methyl 4-(2-amino-5-nitrophenyl)-2,2-dimethyl-3-butynoatemethyl 4-(2-amino-5-nitrophenyl)-2,2-dimethylbut-3-ynoate

REACTIONS

参与反应

22 条

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

查看

uspto-grants-2014_01 · 10.6084/m9.figshare.5104873.v1 · US08623905B2

查看

uspto-grants-2014_01 · 10.6084/m9.figshare.5104873.v1 · US08623905B2

查看

uspto-grants-2010_08 · 10.6084/m9.figshare.5104873.v1 · US07776905B2

查看

uspto-grants-2010_08 · 10.6084/m9.figshare.5104873.v1 · US07776905B2

查看

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

查看

Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

查看

uspto-grants-2014_12 · 10.6084/m9.figshare.5104873.v1 · US08912199B2

查看