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2D Structure
Also known as: 1955-46-0, 5-nitroisophthalic acid monomethyl ester, Methyl 5-nitroisophthalate, Monomethyl 5-nitroisophthalate, Mono-methyl 5-nitroisophthalate, 3-methoxycarbonyl-5-nitrobenzoic acid
Molecular Formula
C9H7NO6
Molecular Weight
225.15  g/mol
InChI Key
ZCRNIIJXDRYWDU-UHFFFAOYSA-N
FDA UNII
V8UVV7P68X

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-methoxycarbonyl-5-nitrobenzoic acid
2.1.2 InChI
InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)
2.1.3 InChI Key
ZCRNIIJXDRYWDU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
V8UVV7P68X
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1955-46-0

2. 5-nitroisophthalic Acid Monomethyl Ester

3. Methyl 5-nitroisophthalate

4. Monomethyl 5-nitroisophthalate

5. Mono-methyl 5-nitroisophthalate

6. 3-methoxycarbonyl-5-nitrobenzoic Acid

7. 5-nitroisophthalic Acid, Monomethyl Ester

8. Methyl Hydrogen 5-nitroisophthalate

9. 1,3-benzenedicarboxylic Acid, 5-nitro-, Monomethyl Ester

10. Mfcd00009793

11. V8uvv7p68x

12. 1,3-benzenedicarboxylic Acid, 5-nitro-, 1-methyl Ester

13. Monomethyl-5-nitroisophthalate

14. Mono-methyl-5-nitroisophthalic Acid

15. Mono-methyl-5-nitroisophthalate

16. Monomethyl 5-nitrobenzene-1,3-dicarboxylate

17. Methyl 5-nitrohydrogen.isophthalate

18. Einecs 217-793-6

19. 3-methoxycarbonyl-5-nitro-benzoic Acid

20. Methyl5-nitroisophthalate

21. Unii-v8uvv7p68x

22. Ec 217-793-6

23. Schembl38446

24. Dtxsid50883784

25. Methyl 3-carboxy-5-nitrobenzoate

26. Bcp31398

27. Stl069446

28. 3-nitro-5-methoxycarbonylbenzoic Acid

29. Akos000119453

30. Mono-methyl 5-nitroisophthalate, 99%

31. Ab00998

32. Cs-w020559

33. 5-nitro-isophthalic Acid Monomethylester

34. 5-nitro-isophtalic Acid Mono Methyl Ester

35. 5-nitro-isophthalic Acid Monomethyl Ester

36. 5-nitroisophthalic Acid Mono-methyl Ester

37. Ac-11502

38. Sy026764

39. 5-nitro-isophthalic Acid Mono Methyl Ester

40. 3-(methoxycarbonyl)-5-nitrobenzoic Acid #

41. N0641

42. Ns00005178

43. En300-20315

44. W-107688

45. Z104477720

46. 5-nitro-1,3-benzenedicarboxylic Acid Methyl Ester

47. Mono-methyl 5-nitroisophthalate, Pestanal(r), Analytical Standard

48. Methyl Hydrogen 5-nitroisophthalate;3-nitro-5-(methoxycarbonyl)benzoic Acid;

49. 3-(methoxycarbonyl)-5-nitrobenzoic Acid;5-nitroisophthalic Acid Monomethyl Ester;monomethyl 5-nitroisophthalate

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 225.15 g/mol
Molecular Formula C9H7NO6
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area109
Heavy Atom Count16
Formal Charge0
Complexity310
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1