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2D Structure
Also known as: 4897-25-0, 5-chloro-1-methyl-4-nitro-1h-imidazole, 1h-imidazole, 5-chloro-1-methyl-4-nitro-, 1-methyl-5-chloro-4-nitroimidazole, Pcmni, Imidazole, 5-chloro-1-methyl-4-nitro-
Molecular Formula
C4H4ClN3O2
Molecular Weight
161.55  g/mol
InChI Key
OSJUNMSWBBOTQU-UHFFFAOYSA-N
FDA UNII
P917JW98BD

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-chloro-1-methyl-4-nitroimidazole
2.1.2 InChI
InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3
2.1.3 InChI Key
OSJUNMSWBBOTQU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1C=NC(=C1Cl)[N+](=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
P917JW98BD
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1-methyl- 4-nitro-5-chloroimidazoles

2. 1-methyl-5-chloro-4-nitroimidazole

3. Cmni

4. Nsc 7852

2.3.2 Depositor-Supplied Synonyms

1. 4897-25-0

2. 5-chloro-1-methyl-4-nitro-1h-imidazole

3. 1h-imidazole, 5-chloro-1-methyl-4-nitro-

4. 1-methyl-5-chloro-4-nitroimidazole

5. Pcmni

6. Imidazole, 5-chloro-1-methyl-4-nitro-

7. Cmni

8. 1-methyl-4-nitro-5-chloroimidazole

9. Mfcd00233664

10. 1-methyl-4-nitro-5-chloro Imidazole

11. S 50154-9

12. P917jw98bd

13. Nsc-7852

14. Einecs 225-521-2

15. Brn 0136775

16. Unii-p917jw98bd

17. Ai3-51948

18. Nsc 7852

19. Azathioprine Ep Impurity C

20. Mls001049362

21. Schembl3236045

22. Chembl1610328

23. Dtxsid00197646

24. Nsc7852

25. Hms2797b15

26. Albb-010478

27. Zinc1081474

28. 5 Chloro-1-methyl-4-nitroimidazole

29. Bbl012664

30. Stk744422

31. 5-chloro-1-methyl-4-nitro Imidazole

32. Akos001116763

33. Ds-0882

34. Ncgc00246386-01

35. Ac-11011

36. Smr000427350

37. Sy020982

38. 5-chloro-1-methyl-4-nitroimidazole, 98%

39. 5-chloro-1-methyl-4-nitro-1h-imidazole #

40. Am20100205

41. Azathioprine Impurity C [ep Impurity]

42. C1646

43. Cs-0144974

44. Ft-0620216

45. 5-chloro-1-methyl-4-nitroimidazole-[13c4]

46. A(s50154-9)

47. 897c250

48. W-106034

49. Q27286392

50. 5-chloro-1-methyl-4-nitroimidazole 100 Microg/ml In Methanol

51. 5-chloro-1-methyl-4-nitro-1h-imidazole; Azathioprine Bp Impurity C

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 161.55 g/mol
Molecular Formula C4H4ClN3O2
XLogP30.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass160.9992041 g/mol
Monoisotopic Mass160.9992041 g/mol
Topological Polar Surface Area63.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity148
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1