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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127655
CHEMBL127655
Compound Name 4-NITROQUINOLINE-1-OXIDE
ChEMBL Synonyms 4-Nitroquinoline 1-Oxide | 4-Nitroquinoline N-Oxide
Max Phase 0
Trade Names
Molecular Formula C9H6N2O3

Additional synonyms for CHEMBL127655 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cc[n+]([O-])c2ccccc12
Standard InChI InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1- ...
Download InChI
Standard InChI Key YHQDZJICGQWFHK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL127655

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
190.2 190.0378 1.07 1 71.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.14 1.14 2 14 0.29

Structural Alerts

There are 6 structural alerts for CHEMBL127655. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YHQDZJICGQWFHK-UHFFFAOYSA-N
Wikipedia 4-Nitroquinoline_1-oxide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127655



ACToR 56-57-5 52002-25-2
Brenda 30962 43463
ChEBI 16907
eMolecules 508511
EPA CompTox Dashboard DTXSID5025780
FDA SRS X5081510EV
IBM Patent System 11959E626A4922123C0CD255D306F55F
KEGG Ligand C03474
MolPort MolPort-001-763-953 MolPort-039-070-012
PDBe YHX
PubChem 5955
PubChem: Thomson Pharma 15067199
Rhea 16907
SureChEMBL SCHEMBL105454
ZINC ZINC000001529664

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YHQDZJICGQWFHK-UHFFFAOYSA-N spacer
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