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Overview of CAS 41263-74-5

Client Email Product
4CH-015700
PharmaCompass
4CH-015700
Also known as: 41263-74-5, 4-methylamino-3-nitrobenzoic acid, 4-methylamino-3-nitro-benzoic acid, 4-(methylamino)-3-nitrobenzoicacid, Benzoic acid, 4-(methylamino)-3-nitro-, Nsc138300
Molecular Formula
C8H8N2O4
Molecular Weight
196.162  g/mol
InChI Key
KSMLIIWEQBYUKA-UHFFFAOYSA-N

1 2D Structure

4CH-015700

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
2.1.2 InChI Key
KSMLIIWEQBYUKA-UHFFFAOYSA-N
2.1.3 Canonical SMILES
CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 41263-74-5

2. 4-methylamino-3-nitrobenzoic Acid

3. 4-methylamino-3-nitro-benzoic Acid

4. 4-(methylamino)-3-nitrobenzoicacid

5. Benzoic Acid, 4-(methylamino)-3-nitro-

6. Nsc138300

7. Pubchem17378

8. Ac1l5ypo

9. Ac1q1ypc

10. Ac1q40vd

11. Ksc236m4d

12. Schembl321911

13. Ben224

14. Chembl237731

15. Ctk1d6641

16. Ks-00000cmd

17. Dtxsid20300675

18. 3-nitro-4-methylaminobenzoic Acid

19. Ksmliiweqbyuka-uhfffaoysa-n

20. Molport-002-466-739

21. 4-methylamino-3-nitro Benzoic Acid

22. Acn-s003813

23. Zinc3887891

24. Ac-596

25. An-746

26. Anw-29597

27. Mfcd00464322

28. 4-(methylamino)-3-nitro-benzoic Acid

29. Akos000214826

30. Akos015965483

31. Cm12846

32. Cs-w002629

33. Ds-1047

34. Ls10744

35. Mcule-9249468232

36. Nsc-138300

37. Rp04031

38. Rtc-067597

39. Tra0157172

40. Aj-47278

41. Ak-40000

42. At-32678

43. Bc686815

44. Bp-30015

45. Br-40000

46. Kb-36537

47. Sc-44956

48. Sy009730

49. Ab0000490

50. Db-070164

51. St2411017

52. Tc-067597

53. 4ch-015700

54. Am20061057

55. Bb 0218125

56. Ft-0647367

57. M2423

58. W6172

59. En300-09753

60. S-1234

61. 263m745

62. Ae-641/04642006

63. A1-00098

64. J-513766

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 196.162 g/mol
Molecular Formula C8H8N2O4
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass196.048 g/mol
Monoisotopic Mass196.048 g/mol
Topological Polar Surface Area95.2 A^2
Heavy Atom Count14
Formal Charge0
Complexity238
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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