5-Nitroindole - CAS 6146-52-7

Catalog:	BB031118
Product Name:	5-Nitroindole
CAS:	6146-52-7
Synonyms:	5-nitro-1H-indole

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	5-nitro-1H-indole
Description:	5-Nitroindole (CAS# 6146-52-7) is a compound useful in organic synthesis.
Molecular Weight:	162.15
Molecular Formula:	C8H6N2O2
Canonical SMILES:	C1=CC2=C(C=CN2)C=C1[N+](=O)[O-]
InChI:	InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H
InChI Key:	OZFPSOBLQZPIAV-UHFFFAOYSA-N
Boiling Point:	362.6 °C at 760 mmHg
Density:	1.425 g/cm³
Appearance:	Yellow crystalline powder
MDL:	MFCD00005673
LogP:	2.59930
Vapor Pressure:	0.0000899 [mmHg]

Publication Number	Title	Priority Date
WO-2021127526-A1	Methods for extracting and sequencing single-stranded dna and rna from non-treated biospecimens	20191220
WO-2021119402-A1	Compositions and methods for light-directed biomolecular barcoding	20191212
US-2021174903-A1	Enhanced protein structure prediction using protein homolog discovery and constrained distograms	20191210
WO-2021119006-A1	Crispr abasic restricted nucleotides and crispr accuracy via analogs	20191209
WO-2021119034-A1	RNAi CONSTRUCTS AND METHODS FOR INHIBITING LPA EXPRESSION	20191209

PMID	Publication Date	Title	Journal
22887813	20120903	Modification of the siRNA passenger strand by 5-nitroindole dramatically reduces its off-target effects	Chembiochem : a European journal of chemical biology
22641533	20120601	Modulation of imprinting efficiency in nanogels with catalytic activity in the Kemp elimination	Journal of molecular recognition : JMR
22675333	20120101	Thermodynamic Control of Small RNA-Mediated Gene Silencing	Frontiers in genetics
21797250	20110908	Integrated NMR and computational study of push-pull NLO probes: interplay of solvent and structural effects	The journal of physical chemistry. A
20865120	20100826	A multi-step process of viral adaptation to a mutagenic nucleoside analogue by modulation of transition types leads to extinction-escape	PLoS pathogens

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Related Functional Groups

Indoles

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[53995-78-1]
Ethyl 5,6-dichloro-1H-indole-2-carboxylate
[467458-46-4]
Ethyl 3-formyl-1H-indole-5-carboxylate
[927181-98-4]
Ethyl 3-formyl-1H-indole-7-carboxylate
[61149-52-8]
Ethyl 4-methyl-7-nitro-1H-indole-2-carboxylate
[20538-12-9]
Ethyl 7-methoxy-1H-indole-2-carboxylate

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GHS Hazard Statement:	H302 (86.96%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P264, P270, P280, P281, P301+P312, P305+P351+P338, P308+P313, P310, P330, P405, and P501
Signal Word:	Danger

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.042927438
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	162.042927438
Rotatable Bond Count:	0
Topological Polar Surface Area:	61.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5