CAS 100-48-1

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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

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 Formula	C₆H₄N₂
Molecular Weight	104.11 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	104.037448136 g/mol
Monoisotopic Mass	104.037448136 g/mol
Topological Polar Surface Area	36.7 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	105
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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