Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54948
Common Name:	2,4-dinitroaniline
Systematic Name:	2,4-dinitroaniline
RefMet Name:	2,4-Dinitroaniline
Synonyms:	1-Amino-2,4-dinitrobenzene; 2,4-Dinitroanilin; 2,4-Dinitroanilina; 2,4-Dinitroaniline; 2,4-Dinitrobenzenamine; 2,4-Dinitrophenylamine; 2,4-Nitroaniline; 2,4-dinitroaminobenzene; 2,4-dinitrobenzenamine; 2,4-dinitrobenzeneamine [PubChem Synonyms]
Exact Mass:	183.0280 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H5N3O4
InChIKey:	LXQOQPGNCGEELI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Aniline and substituted anilines [C0000284]
ClassyFire direct parent:	Dinitroanilines [C0003968]
Massbank MS spectra:	View MS spectra
SMILES:	Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	7321
CHEBI ID:	34242
KEGG ID:	C14713
Plant Metabolite Hub(Pmhub):	MS000023933

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	144.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	112.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	6
logP:	1.09
Molar Refractivity:	44.16
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