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    1-(CYANOMETHYL)IMIDAZOLE

    PharmaCompass
    Xls

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    2D Structure
    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
    1 2D Structure

    2D Structure

    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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