CAS 376591-95-6

1 2D Structure

CAS 376591-95-6

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 Formula	C₁₃H₉NO₅
Molecular Weight	259.21 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	259.04807239 g/mol
Monoisotopic Mass	259.04807239 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	353
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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