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2D Structure
Also known as: 606-18-8, 3-nitroanthranilic acid, 2-amino-3-nitro-benzoic acid, Benzoic acid, 2-amino-3-nitro-, Mfcd00024261, 2-amino-3-nitro benzoic acid
Molecular Formula
C7H6N2O4
Molecular Weight
182.13  g/mol
InChI Key
JJPIVRWTAGQTPQ-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-amino-3-nitrobenzoic acid
2.1.2 InChI
InChI=1S/C7H6N2O4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,8H2,(H,10,11)
2.1.3 InChI Key
JJPIVRWTAGQTPQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])N)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 606-18-8

2. 3-nitroanthranilic Acid

3. 2-amino-3-nitro-benzoic Acid

4. Benzoic Acid, 2-amino-3-nitro-

5. Mfcd00024261

6. 2-amino-3-nitro Benzoic Acid

7. 2-amino-3-nitrobenzonic Acid

8. 2-amino-3-nitrobenzoicacid

9. Nsc1162

10. Amino-3-nitrobenzoic Acid

11. 2-amino-nitro-benzoesaure

12. Schembl162559

13. Dtxsid60277211

14. Act00509

15. Nsc-1162

16. Zinc4311308

17. 2-amino-3-nitrobenzoic Acid, 96%

18. Stk331096

19. Akos005137910

20. Ab01432

21. Ac-3892

22. Cs-w008611

23. Ds-0978

24. Ps-5503

25. Ncgc00340485-01

26. Sy005864

27. Db-024158

28. Am20061196

29. Ft-0611067

30. N0879

31. En300-66604

32. Ab01333518-02

33. 606a188

34. W-203266

35. Z1270358422

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 182.13 g/mol
Molecular Formula C7H6N2O4
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass182.03275668 g/mol
Monoisotopic Mass182.03275668 g/mol
Topological Polar Surface Area109 Ų
Heavy Atom Count13
Formal Charge0
Complexity225
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1