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  • Chemistry
CAS 1613-37-2
Also known as: Quinoline-n-oxide, 1613-37-2, Quinoline n-oxide, 1-oxidoquinolin-1-ium, Quinoline, 1-oxide, Quinoline oxide
Molecular Formula
C9H7NO
Molecular Weight
145.16  g/mol
InChI Key
GIIWGCBLYNDKBO-UHFFFAOYSA-N

1 2D Structure

CAS 1613-37-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-oxidoquinolin-1-ium
2.1.2 InChI
InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
2.1.3 InChI Key
GIIWGCBLYNDKBO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=[N+]2[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Quinoline-n-oxide

2. 1613-37-2

3. Quinoline N-oxide

4. 1-oxidoquinolin-1-ium

5. Quinoline, 1-oxide

6. Quinoline Oxide

7. Quinolin-1-ium-1-olate

8. Mfcd00006737

9. Quinoline1-oxide

10. Quinoline-1-oxide

11. 1-oxido-quinolin-1-ium

12. 1-oxidanidylquinolin-1-ium

13. Schembl9531

14. Chembl189783

15. Dtxsid00167107

16. Chebi:181573

17. Zinc157019

18. Baa61337

19. Akos000279068

20. Gs-6743

21. Sb67448

22. Sy059745

23. Db-043486

24. Ft-0633705

25. Q0072

26. Q0104

27. H10194

28. A810250

29. Ac-907/25005594

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 145.16 g/mol
Molecular Formula C9H7NO
XLogP30.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass145.052763847 g/mol
Monoisotopic Mass145.052763847 g/mol
Topological Polar Surface Area25.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity138
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

Quinoline 1-oxide is a known human metabolite of quinoline.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560


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