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Chemistry

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Also known as: 21721-92-6, Altimol, 2-methyl-4-nitro-1-(4-nitrophenyl)-1h-imidazole, Nitrefazol, 2-methyl-4-nitro-1-(4-nitrophenyl)imidazole, 1-(4-nitrophenyl)-2-methyl-4-nitroimidazole

Molecular Formula

C₁₀H₈N₄O₄

Molecular Weight

248.19 g/mol

InChI Key

NMTBSNPBIGRZBL-UHFFFAOYSA-N

FDA UNII

VFD629099M

1 2D Structure

Nitrefazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-4-nitro-1-(4-nitrophenyl)imidazole

2.1.2 InChI

InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3

2.1.3 InChI Key

NMTBSNPBIGRZBL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC(=CN1C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

VFD629099M

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Altimol

2. Bt 985

3. Emd 15700

4. Nitrefazol

2.3.2 Depositor-Supplied Synonyms

1. 21721-92-6

2. Altimol

3. 2-methyl-4-nitro-1-(4-nitrophenyl)-1h-imidazole

4. Nitrefazol

5. 2-methyl-4-nitro-1-(4-nitrophenyl)imidazole

6. 1-(4-nitrophenyl)-2-methyl-4-nitroimidazole

7. Bt-985

8. Emd 15 700

9. Emd-15-700

10. Altimol; Emd 15700

11. Vfd629099m

12. 1h-imidazole, 2-methyl-4-nitro-1-(4-nitrophenyl)-

13. Ncgc00183023-01

14. 1h-imidazole, 2-methyl-4-nitro-1-(4-nitrophenyl)- (9ci)

15. Nitrefazol [inn-spanish]

16. Nitrefazolum [inn-latin]

17. Nitrefazolum

18. Einecs 244-542-8

19. Emd 15700

20. Emd-15,700

21. Brn 0546441

22. Nitrefazole [inn:ban]

23. Nitrefazole [mi]

24. Nitrefazole [inn]

25. Dsstox_cid_28752

26. Dsstox_rid_83021

27. Dsstox_gsid_48826

28. Imidazole, 2-methyl-4-nitro-1-(p-nitrophenyl)-

29. Nitrefazole [who-dd]

30. Unii-vfd629099m

31. 1h-imidazole,2-methyl-4-nitro-1-(4-nitrophenyl)-

32. Schembl1606941

33. Chembl1909285

34. Dtxsid2048826

35. Chebi:135009

36. Zinc1842965

37. Tox21_113308

38. Emd-15700

39. Ac-32021

40. Cas-21721-92-6

41. Hy-107030

42. Cs-0027175

43. 5-23-05-00078 (beilstein Handbook Reference)

44. Q27291811

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₈N₄O₄
Molecular Weight	248.19 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	248.05455475 g/mol
Monoisotopic Mass	248.05455475 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	332
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