7-benzyl-2-bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

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/C14H11BrN2O/c15-12-7-6-10-13(17-12)11(16-14(10)18)8-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,16,18), and canonical SMILES descriptor[cheminf_000007]: Brc1ccc2c(n1)C(Cc1ccccc1)NC2=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-61845

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

CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)

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（structural descriptors）[cheminf_000085]进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C14H11BrN2O/c15-12-7-6-10-13(17-12)11(16-14(10)18)8-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,16,18)；规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：Brc1ccc2c(n1)C(Cc1ccccc1)NC2=O；IUPAC命名（IUPAC name）[cheminf_000107]：。

该物理化学实体[CHEBI_24431]包含组分溶剂（component solvent）[CHEBI_46787]，其可通过规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]表征：

该物理化学实体[CHEBI_24431]已在科研数据仓储（research data repository）chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中完成注册，对应的样本编号为：CRS-61845。

该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]进行表征：
熔点描述符（melting point descriptor）[CHEMINF_000256]：
沸点描述符（boiling point descriptor）[CHEMINF_000257]：
折光率描述符（refractive index descriptor）[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]进行表征：
CHMO:0000593 | 氢谱核磁共振波谱法（1H NMR）
CHMO:0000595 | 碳谱核磁共振波谱法（13C NMR）
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱法（ATR-FTIR）
CHMO:0000485 | 高分辨电喷雾电离质谱法（HRESIMS）

该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库（Molecule Archive），对应的样本编号为：

所用本体（ontologies）包括：
CHEBI：生物感兴趣的化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，针对化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物医学调查本体（Ontology for Biomedical Investigations）