3-Bromo-5-nitroindole - CAS 525593-33-3

Catalog:	BB027867
Product Name:	3-Bromo-5-nitroindole
CAS:	525593-33-3
Synonyms:	3-bromo-5-nitro-1H-indole; 3-bromo-5-nitro-1H-indole

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Computed Properties

IUPAC Name:	3-bromo-5-nitro-1H-indole
Description:	3-Bromo-5-nitroindole (CAS# 525593-33-3) is a useful research chemical.
Molecular Weight:	241.04
Molecular Formula:	C8H5BrN2O2
Canonical SMILES:	C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)Br
InChI:	InChI=1S/C8H5BrN2O2/c9-7-4-10-8-2-1-5(11(12)13)3-6(7)8/h1-4,10H
InChI Key:	LBTWTOYAMQQAKO-UHFFFAOYSA-N
Boiling Point:	417.64 °C at 760 mmHg
Density:	1.855 g/cm³
LogP:	3.36180

Publication Number	Title	Priority Date
WO-2019102488-A1	Indole (sulfomyl) n-hydroxy benzamide derivatives as selective hdac inhibitors	20171127
CA-3082972-A1	Indole (sulfomyl) n-hydroxy benzamide derivatives as selective hdac inhibitors	20171127
CN-111601805-A	Indole (sulfamoyl) N-hydroxybenzamide derivatives as selective HDAC inhibitors	20171127
EP-3717481-A1	Indole (sulfomyl) n-hydroxy benzamide derivatives as selective hdac inhibitors	20171127
US-2020385349-A1	Indole (sulfomyl) n-hydroxy benzamide derivatives as selective hdac inhibitors	20171127

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Related Functional Groups

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[1375064-48-4]
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[20538-12-9]
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[32996-16-0]
Ethyl indole-5-carboxylate
[1477-50-5]
Indole-2-carboxylic acid

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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:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	239.95344
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	239.95344
Rotatable Bond Count:	0
Topological Polar Surface Area:	61.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6