1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-2-methyl-3-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C8H6BrNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)

2.1.3 InChI Key

DXUUJILVHXQDCV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 107650-20-4

2. Benzoic Acid, 5-bromo-2-methyl-3-nitro-

3. Mfcd07357316

4. 5-bromo-2-methyl-3-nitrobenzoicacid

5. 5-bromo-2-methyl-3-nitro-benzoic Acid

6. Schembl2591086

7. Dtxsid10548948

8. Cs-m2396

9. Cl8125

10. Zinc14982940

11. Akos004120998

12. Akos015996112

13. Ac-7359

14. Ds-1165

15. Sb40580

16. 5-bromo-2-methyl-3-nitro Benzoic Acid

17. Am802901

18. Sy005907

19. Db-014378

20. Ft-0689789

21. J-516967

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₆BrNO₄
Molecular Weight	260.04 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	258.94802 g/mol
Monoisotopic Mass	258.94802 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	252
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

CAS 107650-20-4