5-Cyanooxindole - CAS 61394-50-1

Catalog:	BB031087
Product Name:	5-Cyanooxindole
CAS:	61394-50-1
Synonyms:	2-oxo-1,3-dihydroindole-5-carbonitrile; 2-oxo-1,3-dihydroindole-5-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-oxo-1,3-dihydroindole-5-carbonitrile
Description:	5-Cyanooxindole (CAS# 61394-50-1) is used as a reactant in the preparation of indolinone-based kinase inhibitors.
Molecular Weight:	158.16
Molecular Formula:	C9H6N2O
Canonical SMILES:	C1C2=C(C=CC(=C2)C#N)NC1=O
InChI:	InChI=1S/C9H6N2O/c10-5-6-1-2-8-7(3-6)4-9(12)11-8/h1-3H,4H2,(H,11,12)
InChI Key:	NZOSLRYUVHMXTQ-UHFFFAOYSA-N
Boiling Point:	389.7 °C at 760 mmHg
Density:	1.33 g/cm³
MDL:	MFCD02179599
LogP:	1.19088

Publication Number	Title	Priority Date
WO-2021046183-A1	Methods of treating epilepsy using the same	20190905
WO-2021003339-A1	Amp-activated protein kinase inhibitors and methods of making and using the same	20190703
WO-2020012422-A1	Spirochromane derivatives	20180713
TW-202017904-A	Substituted (aza)indole derivatives	20180713
AU-2019300514-A1	Spirochromane derivatives	20180713

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	253
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.048012819
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	158.048012819
Rotatable Bond Count:	0
Topological Polar Surface Area:	52.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9