2-Cyanopyrimidine

Synopsis, Chemistry

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Also known as: 14080-23-0, Pyrimidine-2-carbonitrile, 2-pyrimidinecarbonitrile, 2-cyano-pyrimidine, 2-cyano pyrimidine, Mfcd00160513

Molecular Formula

C₅H₃N₃

Molecular Weight

105.10 g/mol

InChI Key

IIHQNAXFIODVDU-UHFFFAOYSA-N

1 2D Structure

2-Cyanopyrimidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

pyrimidine-2-carbonitrile

2.1.2 InChI

InChI=1S/C5H3N3/c6-4-5-7-2-1-3-8-5/h1-3H

2.1.3 InChI Key

IIHQNAXFIODVDU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CN=C(N=C1)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 14080-23-0

2. Pyrimidine-2-carbonitrile

3. 2-pyrimidinecarbonitrile

4. 2-cyano-pyrimidine

5. 2-cyano Pyrimidine

6. Mfcd00160513

7. Cyanopyrimidine

8. Pyrimidin-2-carbonitrile

9. Schembl151679

10. 2-pyrimidinecarbonitrile, 97%

11. Chembl3352946

12. Dtxsid40864466

13. Act01350

14. Albb-006249

15. Bcp27301

16. Cs-d1157

17. Hy-y0241

18. Zinc2531032

19. S5611

20. Stk503786

21. Akos000279271

22. Ac-1955

23. Pb27459

24. Ps-9303

25. Ncgc00185023-01

26. Bp-10841

27. Db-006101

28. Am20080306

29. Bb 0216629

30. Ft-0601166

31. En300-43565

32. 080c230

33. Q-200266

34. F2173-0037

35. Z1201023047

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₅H₃N₃
Molecular Weight	105.10 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	105.032697108 g/mol
Monoisotopic Mass	105.032697108 g/mol
Topological Polar Surface Area	49.6 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	106
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