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2D Structure
Also known as: 376591-95-6, 3-(2-hydroxy-3-nitrophenyl)benzoic acid, 2'-hydroxy-3'-nitrobiphenyl-3-carboxylic acid, [1,1'-biphenyl]-3-carboxylicacid, 2'-hydroxy-3'-nitro-, Schembl408308, Dtxsid40626324
Molecular Formula
C13H9NO5
Molecular Weight
259.21  g/mol
InChI Key
JCFPSTQCDAZKJN-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(2-hydroxy-3-nitrophenyl)benzoic acid
2.1.2 InChI
InChI=1S/C13H9NO5/c15-12-10(5-2-6-11(12)14(18)19)8-3-1-4-9(7-8)13(16)17/h1-7,15H,(H,16,17)
2.1.3 InChI Key
JCFPSTQCDAZKJN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC=C2)[N+](=O)[O-])O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 376591-95-6

2. 3-(2-hydroxy-3-nitrophenyl)benzoic Acid

3. 2'-hydroxy-3'-nitrobiphenyl-3-carboxylic Acid

4. [1,1'-biphenyl]-3-carboxylicacid, 2'-hydroxy-3'-nitro-

5. Schembl408308

6. Dtxsid40626324

7. Amy18518

8. Bqa59195

9. Geo-01542

10. Zinc40433875

11. As-69305

12. Db-122187

13. Ft-0689794

14. 2'-hydroxy-3'-nitro-3-biphenylcarboxylic Acid

15. E78329

16. 2-hydroxy-3-nitro-biphenyl-3-carboxylicacid

17. 2'-hydroxy-3'-nitro-[1,1'-biphenyl]-3-carboxylicacid

18. 2'-hydroxy-3'-nitro[1,1'-biphenyl]-3-carboxylic Acid

19. 3trade Mark-nitro-2trade Mark-hydroxy[1,1trade Mark]-biphenyl-3-carboxylic Acid

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 259.21 g/mol
Molecular Formula C13H9NO5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass259.04807239 g/mol
Monoisotopic Mass259.04807239 g/mol
Topological Polar Surface Area103 Ų
Heavy Atom Count19
Formal Charge0
Complexity353
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1