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Also known as: Isonicotinonitrile, 100-48-1, 4-pyridinecarbonitrile, Pyridine-4-carbonitrile, Isonicotinic acid nitrile, 4-pyridinenitrile
Molecular Formula
C6H4N2
Molecular Weight
104.11  g/mol
InChI Key
GPHQHTOMRSGBNZ-UHFFFAOYSA-N
FDA UNII
BY3226D010

CAS 100-48-1
1 2D Structure

CAS 100-48-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
pyridine-4-carbonitrile
2.1.2 InChI
InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
2.1.3 InChI Key
GPHQHTOMRSGBNZ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CN=CC=C1C#N
2.2 Other Identifiers
2.2.1 UNII
BY3226D010
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Isonicotinonitrile

2. 100-48-1

3. 4-pyridinecarbonitrile

4. Pyridine-4-carbonitrile

5. Isonicotinic Acid Nitrile

6. 4-pyridinenitrile

7. .gamma.-cyanopyridine

8. P-cyanopyridine

9. 4-cyano Pyridine

10. Mfcd00006417

11. Nsc-60681

12. By3226d010

13. Gamma-cyanopyridine

14. Unii-by3226d010

15. Einecs 202-856-2

16. Nsc 60681

17. Ai3-19232

18. Dsstox_cid_21528

19. Dsstox_rid_79767

20. Dsstox_gsid_41528

21. 4-pyridinecarbonitrile, 98%

22. Schembl151611

23. Chembl504918

24. Dtxsid9041528

25. Gphqhtomrsgbnz-uhfffaoysa-

26. Isoniazid Impurity C (ep)

27. Zinc331641

28. Act01368

29. Bcp30880

30. Nsc60681

31. Tox21_300741

32. Stk870425

33. Akos000119008

34. Am81279

35. Sb52238

36. Fampridine Impurity 2 (4-cyanopyridine)

37. Ncgc00248155-01

38. Ncgc00254647-01

39. Cas-100-48-1

40. Ds-16750

41. Db-016063

42. Cs-0015782

43. Ft-0618310

44. C02234

45. D77982

46. 4-pyridinecarbonitrile, Purum, >=96.0% (gc)

47. Ac-907/25014099

48. Q-200465

49. Q27274960

50. Z57899720

51. F0001-0018

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 104.11 g/mol
Molecular Formula C6H4N2
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass104.037448136 g/mol
Monoisotopic Mass104.037448136 g/mol
Topological Polar Surface Area36.7 Ų
Heavy Atom Count8
Formal Charge0
Complexity105
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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