Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57146
Common Name:	2-methoxy-5-nitroaniline
Systematic Name:	2-methoxy-5-nitroaniline
RefMet Name:	2-Methoxy-5-nitroaniline
Synonyms:	2-Amino-1-methoxy-4-nitrobenzene; 2-Amino-4-nitroanisole; 2-Methoxy-5-nitrobenzenamine; 5-Nitro-2-methoxyaniline; 5-Nitro-o-anisidine; Azoamine Scarlet K; Fast Scarlet R [PubChem Synonyms]
Exact Mass:	168.0535 (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:	C7H8N2O3
InChIKey:	NIPDVSLAMPAWTP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Nitrobenzenes [C0000036]
ClassyFire direct parent:	Nitrophenyl ethers [C0004671]
SMILES:	COc1ccc(cc1N)[N+](=O)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7447
CHEBI ID:	48977
EPA CompTox DB:	DTXCID60943
Plant Metabolite Hub(Pmhub):	MS000027198

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