6-nitroindole - CAS 4769-96-4

Catalog:	BB026362
Product Name:	6-nitroindole
CAS:	4769-96-4
Synonyms:	6-nitro-1H-indole; 6-nitro-1H-indole

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Computed Properties

IUPAC Name:	6-nitro-1H-indole
Description:	6-nitroindole (CAS# 4769-96-4) is a useful research chemical.
Molecular Weight:	162.15
Molecular Formula:	C8H6N2O2
Canonical SMILES:	C1=CC(=CC2=C1C=CN2)[N+](=O)[O-]
InChI:	InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H
InChI Key:	PSWCIARYGITEOY-UHFFFAOYSA-N
Boiling Point:	362.6 °C at 760 mmHg
Density:	1.425 g/cm³
MDL:	MFCD00051497
LogP:	2.59930

Publication Number	Title	Priority Date
CN-113368390-A	Preparation of polybenzazole derivative conductive adhesion layer for nerve electrode modification	20210618
CN-112778280-A	Anthraquinone natural product modified derivative	20210108
CN-112574273-A	Triterpenoid with anti-fibrosis function and preparation method thereof	20201225
CN-112574273-B	Triterpenoid with anti-fibrosis function and preparation method thereof	20201225
CN-111253300-A	Bisindole compound and preparation method and application thereof	20200330

PMID	Publication Date	Title	Journal
15163202	20040603	Generation of new protein kinase inhibitors utilizing cytochrome p450 mutant enzymes for indigoid synthesis	Journal of medicinal chemistry

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GHS Hazard Statement:	H302 (97.67%): 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:	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