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    CAS 31255-57-9

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 31255-57-9, 2-cyano-3-(3-chlorophenylethyl)pyridine, 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile, 3-(3-chlorophenethyl)picolinonitrile, 3-[2-(3-chlorophenyl)ethyl]-2-cyanopyridine, 3-[2-(3-chlorophenyl)-ethyl ]-pyridine carbonitrile
    Molecular Formula
    C14H11ClN2
    Molecular Weight
    242.70  g/mol
    InChI Key
    JPCGKKFEDUHGDF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile
    2.1.2 InChI
    InChI=1S/C14H11ClN2/c15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h1-5,8-9H,6-7H2
    2.1.3 InChI Key
    JPCGKKFEDUHGDF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)Cl)CCC2=C(N=CC=C2)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 31255-57-9

    2. 2-cyano-3-(3-chlorophenylethyl)pyridine

    3. 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile

    4. 3-(3-chlorophenethyl)picolinonitrile

    5. 3-[2-(3-chlorophenyl)ethyl]-2-cyanopyridine

    6. 3-[2-(3-chlorophenyl)-ethyl ]-pyridine Carbonitrile

    7. 3-(2-(3-chloro Phenyl)ethyl)-2-pyridine Carbonitrile

    8. 3-[2-(3-chlorophenyl)ethyl]-2-pyridine Carbonitrile

    9. 3-(2-(3-chlorophenyl)ethyl)-2-pyridine Carbonitrile

    10. 2-pyridinecarbonitrile, 3-[2-(3-chlorophenyl)ethyl]-

    11. Mls001178558

    12. 2-pyridinecarbonitrile,3-[2-(3-chlorophenyl)ethyl]-

    13. Amy016

    14. Schembl6176675

    15. Chembl1898966

    16. Dtxsid30399570

    17. Hms2778h11

    18. Zinc4115683

    19. Mfcd02942420

    20. Akos005067481

    21. 2-cyano-3-(3-chlorophenethyl)pyridine

    22. Ac-15427

    23. Bs-42470

    24. Smr000475905

    25. Cs-0359492

    26. Ft-0654615

    27. D97234

    28. 255c579

    29. 3-[2-(3-chlorophenyl)ethyl]pyridine Carbonitrile

    30. Ae-641/11949211

    31. 3-[2-(3chlorophenyl)ethyl]-2-pyridinecarbonitrile

    32. J-018301

    33. 3-[2-(3-chlorophenyl) Ethyl]-2-pyridinecarbonitrile

    34. 3-[2-(3-chlorophenyl)ethyl]-2-pyridine-carbonitrile

    35. 3-[2-(3-chlorophenyl)ethyl]-2-pyridine-carbo-nitrile

    2.3 Create Date
    2005-09-13
    3 Chemical and Physical Properties
    Molecular Weight 242.70 g/mol
    Molecular Formula C14H11ClN2
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass242.0610761 g/mol
    Monoisotopic Mass242.0610761 g/mol
    Topological Polar Surface Area36.7 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity283
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1