ContaminantDB: 4-nitroquinoline 1-oxide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 03:19:05 UTC

Update Date

2016-11-09 01:17:19 UTC

Accession Number

CHEM021307

Identification

Common Name

4-nitroquinoline 1-oxide

Class

Small Molecule

Description

A quinoline N-oxide carrying a nitro substituent at position 4.

Contaminant Sources

Suspected Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Nitroquinoline 1-oxide	ChEBI
4-Nitroquinoline-1-oxide	ChEBI
4-Nitroquinoline-N-oxide	ChEBI
Nitrochin	ChEBI
4 Nitroquinoline 1 oxide	MeSH
4 Nitroquinoline N oxide	MeSH

Chemical Formula

C₉H₆N₂O₃

Average Molecular Mass

190.158 g/mol

Monoisotopic Mass

190.038 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-nitro-1λ⁵-quinolin-1-one

Traditional Name

4 nitroquinoline 1 oxide

SMILES

O=N(=O)C1=CC=N(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H

InChI Key

YHQDZJICGQWFHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-nitroquinoline n-oxides. These are nitroquinoline derivative bearing a nitro group at ring position 4 and N-oxide group at ring position 1.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Nitroquinolines and derivatives

Direct Parent

4-nitroquinoline N-oxides

Alternative Parents

Substituents

4-nitroquinoline n-oxide
Nitroaromatic compound
Pyridine
Pyridinium
Benzenoid
Heteroaromatic compound
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

C-nitro compound (CHEBI:16907 )
quinoline N-oxide (CHEBI:16907 )
a small molecule (4-NITROQUINOLINE-N-OXIDE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	0.67	ALOGPS
logP	0.97	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.28 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.21 m³·mol⁻¹	ChemAxon
Polarizability	17.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2900000000-b154df6be1064440123d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0007-0900000000-ba5a36963d9c58837fe4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0900000000-5187c2409c8ee041ad6c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-0900000000-8bbd215d149cf38efa57	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-9718a99bcb8377fd1abd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0900000000-4e6cb47d801dfa1b60d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0900000000-1cdf26405b21c647f3d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0007-0900000000-7c5ed1dec5ed882f4edf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0900000000-7ee6a27d4cfdcb54a4ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-b7f17aa60a757c5682ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-13638e4f6a40a7f94fb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-002b-0900000000-6808a95fd76c944f81c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0900000000-788f92cecef35bbce631	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-8f9f99e38cd7eea06b65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0900000000-a36f09c7cd33fc05c0b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fk9-1900000000-27c80e300d48e66a5872	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-d75745d6d3bbcead6f7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-386771b6122ccb7a351e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00li-0900000000-1610326cb46823bc7e58	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

4-Nitroquinoline_1-oxide

Chemspider ID

5740

ChEBI ID

16907

PubChem Compound ID

Not Available

Kegg Compound ID

C03474

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16448841

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24105297

4-nitroquinoline 1-oxide (CHEM021307)

Structure for CHEM021307: 4-nitroquinoline 1-oxide