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Also known as: 618-88-2, 5-nitrobenzene-1,3-dicarboxylic acid, 5-nitro-1,3-benzenedicarboxylic acid, 5-nitro-m-phthalic acid, 5-nitroisophthalicacid, Isophthalic acid, 5-nitro-
Molecular Formula
C8H5NO6
Molecular Weight
211.13  g/mol
InChI Key
NBDAHKQJXVLAID-UHFFFAOYSA-N
FDA UNII
G7RZ7LC76U

CAS 618-88-2
1 2D Structure

CAS 618-88-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-nitrobenzene-1,3-dicarboxylic acid
2.1.2 InChI
InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
2.1.3 InChI Key
NBDAHKQJXVLAID-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O
2.2 Other Identifiers
2.2.1 UNII
G7RZ7LC76U
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 618-88-2

2. 5-nitrobenzene-1,3-dicarboxylic Acid

3. 5-nitro-1,3-benzenedicarboxylic Acid

4. 5-nitro-m-phthalic Acid

5. 5-nitroisophthalicacid

6. Isophthalic Acid, 5-nitro-

7. 1,3-benzenedicarboxylic Acid, 5-nitro-

8. 1-nitrobenzene-3,5-dicarboxylic Acid

9. Nsc 66545

10. G7rz7lc76u

11. Nsc-66545

12. 5-nipa

13. 5-nitro-1,3-benzenedicarboxylic Acid; 1-nitrobenzene-3,5-dicarboxylic Acid; 5-nitro-m-phthalic Acid; 5-nitroisophthalic Acid; Nsc 66545

14. Unii-g7rz7lc76u

15. 5-nitroisophthalate

16. Einecs 210-568-3

17. Mfcd00007254

18. 5-nitroisophtalic Acid

19. 5-nitroisopthalic Acid

20. 5-nitro-isophthalic Acid

21. 5-nitro Iso-phthalic Acid

22. Ec 210-568-3

23. Dsstox_cid_21540

24. Dsstox_rid_79770

25. Dsstox_gsid_41540

26. Schembl232779

27. 5-nitroisophthalic Acid, 98%

28. Chembl2179899

29. Dtxsid7041540

30. Schembl19245496

31. Nbdahkqjxvlaid-uhfffaoysa-

32. Glycopyrrolate Related Compound A

33. 3-carboxy-5-nitrobenzoic Acidanion

34. 3-nitro-5-carboxybenzoic Acidanion

35. Amy21961

36. Bcp31127

37. Nsc66545

38. Zinc1693948

39. Tox21_300768

40. Stk498488

41. Akos000283439

42. Ac-8407

43. Ncgc00248162-01

44. Ncgc00254672-01

45. As-11792

46. Cas-618-88-2

47. A8568

48. Cs-0020271

49. Ft-0601844

50. N0520

51. E80888

52. Glycopyrrolate Related Compound A [usp-rs]

53. W-105085

54. Glycopyrronium Bromide Impurity O [ep Impurity]

55. Q27278901

56. 5-nitroisophthalic Acid, Vetec(tm) Reagent Grade, 98%

57. F8881-4399

58. Glycopyrrolate Related Compound A [usp Impurity]

59. Isophthalic Acid, 5-nitro-;5-nitro-1,3-benzenedicarboxylic Acid

60. Glycopyrrolate Related Compound A, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 211.13 g/mol
Molecular Formula C8H5NO6
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass211.01168688 g/mol
Monoisotopic Mass211.01168688 g/mol
Topological Polar Surface Area120 Ų
Heavy Atom Count15
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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