methyl 5-nitroquinoline-4-carboxylate

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C11H8N2O4/c1-17-11(14)7-5-6-12-8-3-2-4-9(10(7)8)13(15)16/h2-6H,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccnc2c1c(ccc2)[N+](=O)[O-], and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-35219

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations

本数据集所涉实体为与某分子（molecule, CHEBI_25367）相关联的物理化学实体（physical chemical entity, CHEBI_24431）。
该分子（CHEBI_25367）可通过以下结构描述符（cheminf_000085）表征：
InChI描述符（cheminf_000113）：InChI=1S/C11H8N2O4/c1-17-11(14)7-5-6-12-8-3-2-4-9(10(7)8)13(15)16/h2-6H,1H3；标准SMILES描述符（cheminf_000007）：COC(=O)c1ccnc2c1c(ccc2)[N+](=O)[O-]；IUPAC命名（cheminf_000107）：。
该物理化学实体（CHEBI_24431）包含一种组分溶剂（component solvent, CHEBI_46787），其通过标准SMILES描述符（cheminf_000007）表征：
该物理化学实体（CHEBI_24431）在研究数据存储库chemotion（www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR）中的注册样本标识符为：CRS-35219。
该物理化学实体（CHEBI_24431）可通过以下物理描述符（CHEMINF_000025）表征：
熔点描述符（CHEMINF_000256）：
沸点描述符（CHEMINF_000257）：
折射率描述符（CHEMINF_000253）：
该物理化学实体（CHEBI_24431）还可通过以下检测实验（assays, OBI:0000070）[CHMO:0001133]表征：
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0002541 | 高分辨电喷雾电离飞行时间质谱法（HR-ESI-TOF-MS）
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱法（ATR-FTIR）
该物理化学实体（CHEBI_24431）已存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，对应的样本标识符为：
所用本体如下：
CHEBI：生物兴趣化学实体本体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，即针对化学实体的信息实体本体）
CHMO：化学方法本体
OBI：生物医学调查本体（Ontology for Biomedical Investigations）