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    CAS 138113-08-3

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 138113-08-3, 2-(7-methoxynaphthalen-1-yl)acetonitrile, (7-methoxy-1-naphthyl)acetonitrile, 2-(7-methoxy-1-naphthyl)acetonitrile, 1-naphthaleneacetonitrile, 7-methoxy-, 7-methoxy-1-naphthylmethylcyanide
    Molecular Formula
    C13H11NO
    Molecular Weight
    197.23  g/mol
    InChI Key
    PYJMGUQHJINLLD-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(7-methoxynaphthalen-1-yl)acetonitrile
    2.1.2 InChI
    InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
    2.1.3 InChI Key
    PYJMGUQHJINLLD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC2=C(C=CC=C2CC#N)C=C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 138113-08-3

    2. 2-(7-methoxynaphthalen-1-yl)acetonitrile

    3. (7-methoxy-1-naphthyl)acetonitrile

    4. 2-(7-methoxy-1-naphthyl)acetonitrile

    5. 1-naphthaleneacetonitrile, 7-methoxy-

    6. 7-methoxy-1-naphthylmethylcyanide

    7. 7-methoxy-1-naphthaleneacetonitrile

    8. 7-methoxynaphthalene-1-acetonitrile

    9. Mfcd08704309

    10. (7-methoxynaphthalen-1-yl)acetonitrile

    11. 7-methoxy-1-naphthaleneacetinitrile

    12. Palmitelaidicacid

    13. Schembl989652

    14. Dtxsid90460472

    15. (7-methoxynaphth-1-yl)acetonitrile

    16. Act03493

    17. Bcp07368

    18. (7-methoxy-naphth-1-yl)acetonitrile

    19. Zinc22062327

    20. Akos006288808

    21. (7-methoxy-naphthalen-1-yl)acetonitrile

    22. (7-methoxy-naphthalen-1-yl)-acetonitrile

    23. Ac-24009

    24. Sy033192

    25. Ts-02792

    26. Db-001012

    27. Am20090762

    28. Cs-0097958

    29. Ft-0651955

    30. M2421

    31. A25610

    32. 113m083

    33. Q-102532

    34. 1-cyanomethyl-7-methoxynaphthalene;2-(7-methoxy-1-naphthyl)acetonitrile;7-methoxy-1-naphthaleneacetinitrile

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 197.23 g/mol
    Molecular Formula C13H11NO
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass197.084063974 g/mol
    Monoisotopic Mass197.084063974 g/mol
    Topological Polar Surface Area33 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity255
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1