4CH-013572

1 2D Structure

4CH-013572

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-bromo-5-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C7H4BrNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)

2.1.3 InChI Key

AXRKIZCFYZBBPX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6307-83-1

2. 5-bromo-3-nitrobenzoic Acid

3. Benzoic Acid, 3-bromo-5-nitro-

4. 3-bromo-5-nitrobenzoicacid

5. 3-bromo-5-nitro-benzoic Acid

6. Mfcd00100098

7. Nsc44288

8. Schembl91278

9. 3-brom-5-nitro-benzoic Acid

10. 3-bromo-5-carboxynitrobenzene

11. 3-bromo-5-nitro Benzoic Acid

12. Dtxsid00286226

13. Act07921

14. Albb-016126

15. Zinc1676676

16. Nsc-44288

17. Stk366076

18. Td1363

19. Akos005442409

20. Ab03379

21. Ac-3918

22. Cs-w002370

23. Ps-5484

24. Sy007508

25. Db-000179

26. Am20040909

27. Ft-0615182

28. A19966

29. (5-fluoro-2-phenoxy-benzyl)-methyl-amine

30. 307b831

31. J-512048

32. Z1741971535

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄BrNO₄
Molecular Weight	246.01 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	244.93237 g/mol
Monoisotopic Mass	244.93237 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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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4CH-013572

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