Metabolomics Structure Database

 
MW REGNO: 66939
Common Name:4-nitrobenzoic acid
Systematic Name:4-nitrobenzoic acid
RefMet Name:4-Nitrobenzoic acid
Synonyms:1-Carboxy-4-nitrobenzene; 4-Nitrodracylic acid; Nitrodracylic acid; p-Nitrobenzenecarboxylic acid; p-Nitrobenzoic acid; p-Nitrodracylic acid [PubChem Synonyms]
Exact Mass:
167.0219 (neutral)    Calculate m/z:
Formula:C7H5NO4
InChIKey:OTLNPYWUJOZPPA-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Nitrobenzoic acids and derivatives [C0001992]
Massbank MS spectra:View MS spectra
SMILES:c1cc(ccc1C(=O)O)[N+](=O)[O-]
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 139.36 Å3 molecule-1  
Toplogical Polar Sufrace Area: 80.44 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 5  
logP: 1.29  
Molar Refractivity: 40.06  
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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