CAS 606-18-8

1 2D Structure

CAS 606-18-8

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 Formula	C₇H₆N₂O₄
Molecular Weight	182.13 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	182.03275668 g/mol
Monoisotopic Mass	182.03275668 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	225
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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