2-Oxo-2,3-dihydro-1H-indole-5-carbonitrile

HCID 2773346

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 61394-50-1
標準SMILES: N#Cc1ccc2c(c1)CC(=O)N2
InChIKey: NZOSLRYUVHMXTQ-UHFFFAOYSA-N
分子式: C9H6N2O
平均分子量: 158.16 g/mol
単同位体質量: 158.04801281

名称と識別子

優先名称: 2-Oxo-2,3-dihydro-1H-indole-5-carbonitrile
IUPAC: 2-oxo-1,3-dihydroindole-5-carbonitrile
英語名: 5-Cyanooxindole
分子式: C9H6N2O
分子量: 158.16

名称と別名

2-OXO-2,3-DIHYDRO-1H-INDOLE-5-CARBONITRILERefChem:477700810-851-72-oxoindoline-5-carbonitrile61394-50-15-CYANOOXINDOLE2-oxo-1,3-dihydroindole-5-carbonitrile5-Cyanoindolin-2-oneMFCD021795995-cyanooxindol1H-Indole-5-carbonitrile, 2,3-dihydro-2-oxo-5-cyanooxindole, Aldric

名称をさらに表示

5-Cyanoox-2-indole5-Cyano-2-oxindole5-Cyano-1,3-dihydroindol-2-one5-CYANOOXINDOLE in stock Factory2-oxoindoline-5-carbonitrile - [X87084]

2-oxo-5-indolinecarbonitrileSCHEMBL261156SCHEMBL29771067DTXSID20378394NZOSLRYUVHMXTQ-UHFFFAOYSA-NAKOS000279461AB11378PS-3322

データベース識別子

CAS: 61394-50-1
PubChem CID: 2773346
DTXSID: DTXSID20378394
EC Number: 810-851-7

物性

構造計算による物性

XLogP: 0.9
極性表面積: 52.9 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 252

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 236 · 236-239°C
沸点: 389.7 · 389.7±42.0 °C(Predicted)
比重(密度): 1.33 · 1.33
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 12.84 · 12.84±0.20(Predicted)
外見: solid
色: Off White
InChI: InChI=1S/C9H6N2O/c10-5-6-1-2-8-7(3-6)4-9(12)11-8/h1-3H,4H2,(H,11,12)
InChIKey: NZOSLRYUVHMXTQ-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C#N)C=C2)CC1=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.