Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 5-acetyl-2-hydroxybenzamide, 40187-51-7, Benzamide, 5-acetyl-2-hydroxy-, 5-acetyl-2-hydroxy-benzamide, Mfcd00049222, 5-acetyl salicylamide
Molecular Formula
C9H9NO3
Molecular Weight
179.17  g/mol
InChI Key
LWAQTCWTCCNHJR-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-acetyl-2-hydroxybenzamide
2.1.2 InChI
InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
2.1.3 InChI Key
LWAQTCWTCCNHJR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)O)C(=O)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 5-acetyl-2-hydroxybenzamide

2. 40187-51-7

3. Benzamide, 5-acetyl-2-hydroxy-

4. 5-acetyl-2-hydroxy-benzamide

5. Mfcd00049222

6. 5-acetyl Salicylamide

7. Brn 3258263

8. Einecs 254-830-5

9. 5-acetylsalicylamide, 98%

10. Dsstox_cid_31525

11. Dsstox_rid_97410

12. Dsstox_gsid_57736

13. 4-10-00-03635 (beilstein Handbook Reference)

14. Schembl322274

15. Chembl3186004

16. Dtxsid2057736

17. Zinc154551

18. Amy13502

19. Tox21_113835

20. Bbl011499

21. Stl146611

22. Akos005721143

23. Ncgc00253716-01

24. Ds-10628

25. Sy048818

26. Cas-40187-51-7

27. Db-049546

28. A1156

29. Cs-0068949

30. Ft-0619937

31. F13775

32. A824965

33. Sr-01000944780

34. Sr-01000944780-1

35. W-106381

36. Brd-k97742629-001-01-5

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 179.17 g/mol
Molecular Formula C9H9NO3
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass179.058243149 g/mol
Monoisotopic Mass179.058243149 g/mol
Topological Polar Surface Area80.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity227
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1