Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51897
Common Name:	N-methyl-N-picrylnitramine
Systematic Name:	N-methyl-N,2,4,6-tetranitroaniline
RefMet Name:	N-Methyl-N-picrylnitramine
Synonyms:	(trinitrophenyl)methylnitramine; 2,4,6-(trinitrophenyl)methylnitroamine; 2,4,6-tetryl; 2,4,6-trinitrophenyl-N-methylnitramine; 2,4,6-trinitrophenylmethylnitramine; N-methyl-N,2,4,6-tetranitroaniline; N-methyl-N,2,4,6-tetranitrobenzenamine; N-methyl-N-nitro-2,4,6-trinitroaniline; N-methyl-N-picrylnitramine; N-picryl-N-methylnitramine; nitramine [PubChem Synonyms]
Exact Mass:	287.0138 (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:	C7H5N5O8
InChIKey:	AGUIVNYEYSCPNI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Nitrobenzenes [C0000036]
ClassyFire direct parent:	Nitrobenzenes [C0000036]
SMILES:	CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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PubChem CID:	10178
CHEBI ID:	28950

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