1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-nitrobenzamide

2.1.2 InChI

InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)

2.1.3 InChI Key

ZESWUEBPRPGMTP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)N)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 619-80-7

2. P-nitrobenzamide

3. Benzamide, 4-nitro-

4. Benzamide, P-nitro-

5. 4-nitro-benzamide

6. Nsc 2902

7. Einecs 210-613-7

8. Ai3-01346

9. Mfcd00007994

10. P-nitrobenzamide, 98%

11. 4-nitrobenzamide, 98%

12. Dsstox_cid_2086

13. Dsstox_rid_76483

14. Dsstox_gsid_22086

15. Schembl260727

16. Chembl1483601

17. Dtxsid8022086

18. Schembl10048528

19. Nsc2902

20. Zinc163490

21. Act04846

22. Nsc-2902

23. Tox21_200343

24. Bbl003846

25. Stk395626

26. Akos003261392

27. Ms-9497

28. Ncgc00090909-01

29. Ncgc00090909-02

30. Ncgc00257897-01

31. Cas-619-80-7

32. Nci60_002383

33. Db-030268

34. Ft-0619203

35. N0323

36. 19n807

37. Ae-641/00419025

38. W-105064

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₆N₂O₃
Molecular Weight	166.13 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	88.9
Heavy Atom Count	12
Formal Charge	0
Complexity	191
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-619-80-7

CAS-619-80-7

CHEMISTRY

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