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CAS 116313-85-0
PharmaCompass
CAS 116313-85-0
Also known as: 116313-85-0, 3,4-dihydroxy-5-nitrobenzaldehdye, 3-nitro-4,5-dihydroxybenzaldehyde, Benzaldehyde, 3,4-dihydroxy-5-nitro-, 3,4-dihydroxy-5-nitro benzaldehyde, Brn 3283877
Molecular Formula
C7H5NO5
Molecular Weight
183.119  g/mol
InChI Key
BBFJODMCHICIAA-UHFFFAOYSA-N
FDA UNII
34J6743XV2

1 2D Structure

CAS 116313-85-0

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
2.1.2 InChI Key
BBFJODMCHICIAA-UHFFFAOYSA-N
2.1.3 Canonical SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=O
2.2 Other Identifiers
2.2.1 UNII
34J6743XV2
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 116313-85-0

2. 3,4-dihydroxy-5-nitrobenzaldehdye

3. 3-nitro-4,5-dihydroxybenzaldehyde

4. Benzaldehyde, 3,4-dihydroxy-5-nitro-

5. 3,4-dihydroxy-5-nitro Benzaldehyde

6. Brn 3283877

7. 3,4-dihydroxy-5-nitro-benzaldehyde

8. Chembl1244

9. Sbb064236

10. Ak-41288

11. 3,4-dihydroxy-5-nitrobenzaldehyde (rat)

12. Q-102830

13. Unii-34j6743xv2

14. Pubchem8235

15. Entacapone Ep Impurity C

16. Acmc-1buk0

17. Ac1nx94p

18. 0-08-00-00261 (beilstein Handbook Reference)

19. Schembl346035

20. Zinc2779

21. Jsp001164

22. Ctk0i0924

23. 3,4-dihydroxy5-nitrobenzaldehyde

24. Dtxsid60151345

25. Bbfjodmchiciaa-uhfffaoysa-n

26. Molport-001-757-271

27. 3,4-dihydroxy 5-nitrobenzaldehyde

28. 3,4-dihydroxy-5-nitrobenzaidehyde

29. 3.4-dihydroxy-5-nitrobenzaldehyde

30. Ks-00000b3t

31. Zx-at016121

32. 3,4-dihydroxy -5-nitrobenzaldehyde

33. 3,4-dihydroxy-5-nitrobenz-aldehyde

34. 3-nitro-4,5-dihydroxy Benzaldehyde

35. Ac-351

36. Anw-16960

37. Bdbm50004043

38. Cd-077

39. Fch920776

40. Mfcd00871897

41. Stl433372

42. Akos006343240

43. 34j6743xv2

44. Api0004930

45. Cs-w021800

46. Or10590

47. Rp24384

48. Aj-08166

49. An-15894

50. As-12950

51. Bc219335

52. Cc-15724

53. Kb-28317

54. Ls-25011

55. Or046211

56. Sc-65567

57. Ab0012666

58. Ab1007973

59. Ax8017663

60. Db-012800

61. Rt-002838

62. Am20020247

63. Benzaldehyde 3 4-dihydroxy-5-nitro-

64. D3645

65. Ft-0659770

66. St24028188

67. 3,4-dihydroxy-5-nitrobenzaldehyde, Aldrichcpr

68. M-2556

69. Z-8132

70. 313d850

71. C-34232

72. I01-4408

2.4 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 183.119 g/mol
Molecular Formula C7H5NO5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass183.017 g/mol
Monoisotopic Mass183.017 g/mol
Topological Polar Surface Area103 A^2
Heavy Atom Count13
Formal Charge0
Complexity213
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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