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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 13297-17-1, 2-acetyl-3-methylquinoxaline 1,4-dioxide, 2-acetyl-3-methylquinoxalinediium-1,4-diolate, 2-methyl-3-acetyl-quinoxaline 1,4-dioxide, 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone, 2-acetyl-3-methyl-1,4-quinoxalinediiumdiolate

Molecular Formula

C₁₁H₁₀N₂O₃

Molecular Weight

218.21 g/mol

InChI Key

CUJMCPPBTUATEJ-UHFFFAOYSA-N

1 2D Structure

Mequindox

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone

2.1.2 InChI

InChI=1S/C11H10N2O3/c1-7-11(8(2)14)13(16)10-6-4-3-5-9(10)12(7)15/h3-6H,1-2H3

2.1.3 InChI Key

CUJMCPPBTUATEJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 13297-17-1

2. 2-acetyl-3-methylquinoxaline 1,4-dioxide

3. 2-acetyl-3-methylquinoxalinediium-1,4-diolate

4. 2-methyl-3-acetyl-quinoxaline 1,4-dioxide

5. 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)ethanone

6. 2-acetyl-3-methyl-1,4-quinoxalinediiumdiolate

7. 1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)ethanone

8. Nsc720472

9. 2-acetyl-3-methylquinoxaline-1,4-dioxide

10. Cambridge Id 5324085

11. Mls000105964

12. Ethanone,1-(3-methyl-1,4-dioxido-2-quinoxalinyl)-

13. Chembl475335

14. 2-acetyl-3-methylquinoxaline-1,4-diium-1,4-bis(olate)

15. Schembl10573865

16. Dtxsid50328049

17. Hms2396o06

18. Bcp31278

19. Zinc1663187

20. Mfcd00113235

21. Stk368264

22. Akos000632000

23. Nsc-720472

24. Sdccgmls-0023179.p002

25. 2-acetyl-3-methylquinoxaline1,4-dioxide

26. Mequindox 100 Microg/ml In Acetonitrile

27. Ncgc00079270-02

28. Smr000102938

29. 2-methyl-3-acetylquinoxaline 1,4-dioxide

30. 2-acetyl-3-methyl-quinoxaline-1,4-dioxide

31. Db-015311

32. Hy-131102

33. Cs-0128309

34. Ft-0610953

35. N,n-bis-(3-chloro-phenyl)-malonamide

36. 4j-029

37. D96023

38. Ab00080754-01

39. Ab00080754-13

40. 1-(3-methyl-1,4-dioxido-2-quinoxalinyl)ethanone

41. 1-(3-methyl-1,4-dioxidoquinoxalin-2-yl)ethanone

42. Sr-01000397584

43. 1-(3-methyl-1,4-dioxy-quinoxalin-2-yl)-ethanone

44. Sr-01000397584-1

45. 2-acetyl-3-methyl-1-oxoquinoxalin-1-ium-4(1h)-olate

46. 1-(3-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-yl)ethanone

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀N₂O₃
Molecular Weight	218.21 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	218.06914219 g/mol
Monoisotopic Mass	218.06914219 g/mol
Topological Polar Surface Area	63.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	375
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