CAS-613-50-3

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Also known as: 613-50-3, Quinoline, 6-nitro-, 6-nitro-quinoline, Mfcd00006799, Nsc-4141, 7033583n3j

Molecular Formula

C₉H₆N₂O₂

Molecular Weight

174.16 g/mol

InChI Key

SMHPLBXIVNQFBA-UHFFFAOYSA-N

FDA UNII

7033583N3J

1 2D Structure

CAS 613-50-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-nitroquinoline

2.1.2 InChI

InChI=1S/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6H

2.1.3 InChI Key

SMHPLBXIVNQFBA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1

2.2 Other Identifiers

2.2.1 UNII

7033583N3J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 613-50-3

2. Quinoline, 6-nitro-

3. 6-nitro-quinoline

4. Mfcd00006799

5. Nsc-4141

6. 7033583n3j

7. 6-nitro Quinoline

8. Ccris 456

9. Nsc 4141

10. Einecs 210-346-6

11. Brn 0136138

12. Ai3-08863

13. Nsc4141

14. Unii-7033583n3j

15. Dsstox_cid_984

16. 6-nitroquinoline, 98%

17. Nitroquinoline, 6-

18. Dsstox_rid_75906

19. Dsstox_gsid_20984

20. Oprea1_316994

21. Oprea1_756562

22. 5-20-07-00326 (beilstein Handbook Reference)

23. Schembl366012

24. Chembl353078

25. Dtxsid1020984

26. Zinc331721

27. Act06145

28. Amy23304

29. Bcp27373

30. Str06205

31. Tox21_200508

32. Bbl034646

33. Stl426671

34. Akos000131406

35. Ac-5110

36. Cs-w017512

37. Sb67571

38. Ncgc00248666-01

39. Ncgc00258062-01

40. Cas-613-50-3

41. Sy008973

42. Db-012204

43. Ft-0621280

44. N0252

45. A15691

46. Ac-907/25014227

47. Sr-01000473458

48. J-200080

49. Sr-01000473458-1

50. Q27265819

51. F0848-0299

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₆N₂O₂
Molecular Weight	174.16 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	174.042927438 g/mol
Monoisotopic Mass	174.042927438 g/mol
Topological Polar Surface Area	58.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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