Metabolomics Structure Database

 
MW REGNO: 52850
Common Name:2-nitrofluorene
Systematic Name:2-nitro-9H-fluorene
RefMet Name:2-Nitrofluorene
Synonyms:2-Nitrofluorene; NF; Nitrofluorene [PubChem Synonyms]
Exact Mass:
211.0633 (neutral)    Calculate m/z:
Formula:C13H9NO2
InChIKey:XFOHWECQTFIEIX-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Fluorenes [C0000020]
ClassyFire subclass:Fluorenes [C0000020]
ClassyFire direct parent:Aromatic homopolycyclic compounds
Massbank MS spectra:View MS spectra
SMILES:c1ccc2c(c1)Cc1cc(ccc21)[N+](=O)[O-]
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:11831
CHEBI ID:1224
HMDB ID:HMDB0245257
Plant Metabolite Hub(Pmhub):MS000022022

Calculated physicochemical properties (?):

Heavy Atoms: 16  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 1  
van der Waals Molecular volume: 184.68 Å3 molecule-1  
Toplogical Polar Sufrace Area: 43.14 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 3  
logP: 3.17  
Molar Refractivity: 61.34  
Fraction sp3 Carbons: 0.08  
sp3 Carbons: 1  

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

  logo