HCID74776

1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester

3-methoxycarbonyl-5-nitrobenzoic acid

C9H7NO6225.15 g/molCAS 1955-46-0

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IDENTITY

结构与身份

标准SMILES: COC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIKey: ZCRNIIJXDRYWDU-UHFFFAOYSA-N
分子式: C9H7NO6
平均分子量: 225.15 g/mol
单同位素质量: 225.02733694

COMPUTED

结构计算性质

等待补全

XLogP: 1.5
极性表面积: 109 Å²
氢键供体: 1
氢键受体: 6
可旋转键: 3
重原子: 16
形式电荷: 0
复杂度: 310

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 52 条

1955-46-05-Nitroisophthalic acid monomethyl esterMonomethyl 5-nitroisophthalate1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester5-Nitroisophthalic acid, monomethyl esterV8UVV7P68XMethyl 5-nitrohydrogen.isophthalateEINECS 217-793-6DTXSID50883784EC 217-793-65-NITRO-1,3-BENZENEDICARBOXYLIC ACID METHYL ESTERRefChem:412956DTXCID8010232713-(Methoxycarbonyl)-5-nitrobenzoic acidMethyl 5-nitroisophthalateMono-methyl 5-nitroisophthalate3-methoxycarbonyl-5-nitrobenzoic acidMFCD000097931,3-Benzenedicarboxylic acid, 5-nitro-, monomethyl esterMethyl hydrogen 5-nitroisophthalate

REACTIONS

参与反应

21 条

uspto-grants-2010_06 · 10.6084/m9.figshare.5104873.v1 · US07745470B2

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uspto-grants-2013_09 · 10.6084/m9.figshare.5104873.v1 · US08536198B2

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uspto-grants-2004_03 · 10.6084/m9.figshare.5104873.v1 · US06706745B1

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Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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uspto-grants-2011_01 · 10.6084/m9.figshare.5104873.v1 · US07868001B2

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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