HCID569491

3-Nitro-1-phenylpropan-1-one

C9H9NO3179.17 g/molCAS 62847-52-3

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IDENTITY

结构与身份

标准SMILES: O=C(CC[N+](=O)[O-])c1ccccc1
InChIKey: PMBFWZPQKKUBSU-UHFFFAOYSA-N
分子式: C9H9NO3
平均分子量: 179.17 g/mol
单同位素质量: 179.05824315

COMPUTED

结构计算性质

已同步

XLogP: 1.6
极性表面积: 62.9 Å²
氢键供体: 0
氢键受体: 3
可旋转键: 3
重原子: 13
形式电荷: 0
复杂度: 192

ALIASES

名称与别名

共 12 条

3-nitro-1-phenylpropan-1-one62847-52-3DTXSID10341032RefChem:281259DTXCID30292113SCHEMBL904220CHEMBL32769703-Nitro-1-phenyl-1-propanone #Propan-1-one, 3-nitro-1-phenyl-MFCD02646273AKOS015888941F70765

REACTIONS

参与反应

6 条

uspto-grants-2014_05 · 10.6084/m9.figshare.5104873.v1 · US08735627B2

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uspto-grants-2014_05 · 10.6084/m9.figshare.5104873.v1 · US08735627B2

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uspto-grants-2014_05 · 10.6084/m9.figshare.5104873.v1 · US08735627B2

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uspto-grants-2014_12 · 10.6084/m9.figshare.5104873.v1 · US08906908B2

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uspto-grants-2012_05 · 10.6084/m9.figshare.5104873.v1 · US08173696B2

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

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