1-Nitro-1-cyclohexene - CAS 2562-37-0

Catalog:	BB018976
Product Name:	1-Nitro-1-cyclohexene
CAS:	2562-37-0
Synonyms:	1-nitrocyclohexene

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Computed Properties

IUPAC Name:	1-nitrocyclohexene
Description:	1-Nitro-1-cyclohexene (CAS# 2562-37-0) is a useful research chemical compound.
Molecular Weight:	127.14
Molecular Formula:	C6H9NO2
Canonical SMILES:	C1CCC(=CC1)[N+](=O)[O-]
InChI:	InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2
InChI Key:	DJBRXNRKYAWTBL-UHFFFAOYSA-N
Boiling Point:	66-68 °C / 1.5 mmHg (lit.)
Density:	1.127 g/mL at 25°C(lit.)
Appearance:	Liquid
MDL:	MFCD00001540
LogP:	2.24420

Publication Number	Title	Priority Date
CN-112939765-A	Method for co-producing adipic acid and cyclohexanone oxime from cyclohexane	20210222
US-2019382349-A1	PHENYL SUBSTITUTED PYRAZOLES AS MODULATORS OF RORgT	20180618
US-2019382350-A1	PYRIDINYL PYRAZOLES AS MODULATORS OF RORyT	20180618
US-2019382354-A1	PHENYL AND PYRIDINYL SUBSTITUTED IMIDAZOLES AS MODULATORS OF RORyT	20180618
US-2019382373-A1	6-AMINOPYRIDIN-3-YL PYRAZOLES AS MODULATORS OF RORgT	20180618

PMID	Publication Date	Title	Journal
21486486	20110413	Off-pump occlusion of trans-thoracic minimal invasive surgery (OPOTTMIS) on simple congenital heart diseases (ASD, VSD and PDA) attached consecutive 210 cases report: a single institute experience	Journal of cardiothoracic surgery
20449486	20100421	Nitroreductase from Salmonella typhimurium: characterization and catalytic activity	Organic & biomolecular chemistry
19886693	20091111	Stereospecific synthesis of conformationally constrained gamma-amino acids: new foldamer building blocks that support helical secondary structure	Journal of the American Chemical Society
16857934	20060721	Chemoselective hydrogenation of nitro compounds with supported gold catalysts	Science (New York, N.Y.)
15632179	20050318	Reaction of morphinone reductase with 2-cyclohexen-1-one and 1-nitrocyclohexene: proton donation, ligand binding, and the role of residues Histidine 186 and Asparagine 189	The Journal of biological chemistry

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.063328530
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	127.063328530
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8