Metabolomics Structure Database

 
MW REGNO: 54920
Common Name:1-nitronaphthalene
Systematic Name:1-nitronaphthalene
RefMet Name:1-Nitronaphthalene
Synonyms:1-Nitronaphthalene; Nitrol; alpha-nitronaphthalene [PubChem Synonyms]
Exact Mass:
173.0477 (neutral)    Calculate m/z:
Formula:C10H7NO2
InChIKey:RJKGJBPXVHTNJL-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Naphthalenes [C0000023]
ClassyFire subclass:Nitronaphthalenes [C0002275]
ClassyFire direct parent:Nitronaphthalenes [C0002275]
MoNA MS spectra:View MS spectra
SMILES:[O-][N+](=O)c1cccc2ccccc21
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 1  
van der Waals Molecular volume: 147.78 Å3 molecule-1  
Toplogical Polar Sufrace Area: 43.14 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 3  
logP: 2.75  
Molar Refractivity: 50.60  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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