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Also known as: 98873-55-3, Imidazol-1-yl-acetonitrile, 1h-imidazol-1-ylacetonitrile, 1-(cyanomethyl)imidazole, 2-(1-imidazolyl)acetonitrile, 1h-imidazole-1-acetonitrile
Molecular Formula
C5H5N3
Molecular Weight
107.11  g/mol
InChI Key
ZPGCVVBPGQJSPX-UHFFFAOYSA-N

CAS 98873-55-3
1 2D Structure

CAS 98873-55-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-imidazol-1-ylacetonitrile
2.1.2 InChI
InChI=1S/C5H5N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,3H2
2.1.3 InChI Key
ZPGCVVBPGQJSPX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CN(C=N1)CC#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 98873-55-3

2. Imidazol-1-yl-acetonitrile

3. 1h-imidazol-1-ylacetonitrile

4. 1-(cyanomethyl)imidazole

5. 2-(1-imidazolyl)acetonitrile

6. 1h-imidazole-1-acetonitrile

7. 2-imidazol-1-ylacetonitrile

8. (1-imidazolyl)acetonitrile

9. Mfcd06421433

10. (1h-imidazol-1-yl)acetonitrile

11. 1-cyanomethylimidazole

12. Imidazal-1-yl-acetonitrile

13. Schembl585225

14. 1h-imidazol-1-ylmethyl Cyanide

15. Dtxsid70472977

16. Albb-004606

17. Bcp07459

18. 2-(1h-imidazol-1-yl);acetonitrile

19. Rb3041

20. Stk500244

21. Zinc12360633

22. Akos000198442

23. Cs-w021375

24. Ds-1492

25. Sy008199

26. Db-019202

27. Am20120400

28. Bb 0256411

29. Ft-0660368

30. I0990

31. En300-29880

32. 873i553

33. Q-101264

34. F3020-0289

2.3 Create Date
2006-10-27
3 Chemical and Physical Properties
Molecular Weight 107.11 g/mol
Molecular Formula C5H5N3
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass107.048347172 g/mol
Monoisotopic Mass107.048347172 g/mol
Topological Polar Surface Area41.6 Ų
Heavy Atom Count8
Formal Charge0
Complexity112
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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