Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50695
Common Name:	4-nitroquinoline N-oxide
Systematic Name:	4-nitroquinoline 1-oxide
RefMet Name:	4-Nitroquinoline N-oxide
Synonyms:	4-Nitroquinoline-1-oxide; 4-Nitroquinoline-N-oxide [PubChem Synonyms]
Exact Mass:	190.0378 (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:	C9H6N2O3
InChIKey:	YHQDZJICGQWFHK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Nitroquinolines and derivatives [C0001155]
ClassyFire direct parent:	4-nitroquinoline N-oxides [C0002779]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(cc[n+]2[O-])[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:	5955
CHEBI ID:	16907
HMDB ID:	HMDB0246549
MetaCyc ID:	4-NITROQUINOLINE-N-OXIDE
Plant Metabolite Hub(Pmhub):	MS000000933

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	150.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	70.08 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	2.02
Molar Refractivity:	51.70
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