7-Nitro-3,4-dihydroisoquinolin-1(2H)-one - CAS 22245-96-1

Catalog:	BB017469
Product Name:	7-Nitro-3,4-dihydroisoquinolin-1(2H)-one
CAS:	22245-96-1
Synonyms:	7-nitro-3,4-dihydro-2H-isoquinolin-1-one; 7-nitro-3,4-dihydro-2H-isoquinolin-1-one

Technical Data

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Computed Properties

IUPAC Name:	7-nitro-3,4-dihydro-2H-isoquinolin-1-one
Description:	7-Nitro-3,4-dihydroisoquinolin-1(2H)-one (CAS# 22245-96-1) is a useful research chemical compound.
Molecular Weight:	192.17
Molecular Formula:	C9H8N2O3
Canonical SMILES:	C1CNC(=O)C2=C1C=CC(=C2)[N+](=O)[O-]
InChI:	InChI=1S/C9H8N2O3/c12-9-8-5-7(11(13)14)2-1-6(8)3-4-10-9/h1-2,5H,3-4H2,(H,10,12)
InChI Key:	QJSWPNBVJSANQK-UHFFFAOYSA-N
Boiling Point:	487.89 °C at 760 mmHg
Density:	1.366 g/cm³
LogP:	1.73270

Publication Number	Title	Priority Date
WO-2021026672-A1	Heterocyclic wdr5 inhibitors as anti-cancer compounds	20190809
WO-2021028806-A1	Heterocyclic wdr5 inhibitors as anti-cancer compounds	20190809
CN-110294742-A	And ring class ASK1 inhibitor and its application	20180321
KR-20180124737-A	pyrazolopyrimidine derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating cancer, autoimmune disease and brain disease containing the same as an active ingredient	20170512
US-2020199129-A1	Pyrazolopyrimidine derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating cancer, autoimmune disease and brain disease containing the same as an active ingredient	20170512

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Related Functional Groups

Carbonyl Compounds

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[1018141-88-2]
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[70912-52-6]
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1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	261
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	192.05349212
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	192.05349212
Rotatable Bond Count:	0
Topological Polar Surface Area:	74.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1