Download Structure Data File(SDF/Mol File) of HEXANENITRILE (C6H11N)

Identification of HEXANENITRILE Chemical Compound

2D chemical structure image of HEXANENITRILE
Chemical Formula C6H11N
Molecular Weight 97.15824 g/mol
IUPAC Name hexanenitrile
SMILES String CCCCCC#N
InChI InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
InChIKey AILKHAQXUAOOFU-UHFFFAOYSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of HEXANENITRILE is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of HEXANENITRILE molecule. It starts with a header block, followed by "connection table“, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

Ball-and-stick model of HEXANENITRILE
Ball-and-stick model of HEXANENITRILE

Additional Information for Identifying HEXANENITRILE Molecule

  • Chemical structure of HEXANENITRILE

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of HEXANENITRILE is available in chemical structure page of HEXANENITRILE, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of HEXANENITRILE

    The molecular weight of HEXANENITRILE is available in molecular weight page of HEXANENITRILE, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of HEXANENITRILE

    The chemical formula of HEXANENITRILE is given in chemical formula page of HEXANENITRILE, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of HEXANENITRILE

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of HEXANENITRILE is:

    InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3

    It can provide a standard way to encode the molecular information of HEXANENITRILE to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of HEXANENITRILE is:

    InChIKey=AILKHAQXUAOOFU-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for HEXANENITRILE, but it needs to be linked to the full InChI to get back to the original structure of the HEXANENITRILE since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of HEXANENITRILE

    The HEXANENITRILE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of HEXANENITRILE including the registry numbers are listed below, if available:

    • HEXANENITRILE
    • Capronitrile
    • Hexanonitrile
    • n-Capronitrile
    • Tricapronile
    • 628-73-9
    • Pentyl cyanide
    • 1-Cyanopentane
    • n-Amyl cyanide
    • S1XKP5498P
    • 68002-67-5
    • Nitriles, C6-12
    • (C6-C12)Alkylnitrile
    • Amyl Cyanide
    • n-Pentyl cyanide
    • n-Caproic nitrile
    • Hexanenitrile, 98%
    • ANW-34425
    • MFCD00001979
    • I14-106895

HEXANENITRILE Identification Summary Frequently Asked Questions (FAQs)

  • What’s the HEXANENITRILE formula?

    C6H11N
  • How many atoms and what elements are included in the HEXANENITRILE molecule?

    18 atom(s) – 11 Hydrogen atom(s), 6 Carbon atom(s) and 1 Nitrogen atom(s)
  • How many chemical bonds and what kind of bonds are in the HEXANENITRILE structure?

    17 bond(s) – 6 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 triple bond(s) and 1 nitrile(s) (aliphatic)
  • What’s the HEXANENITRILE’s molar mass?

    97.15824 g/mol
  • What’s the SMILES structure of HEXANENITRILE?

    CCCCCC#N
  • What’s the InChI code of HEXANENITRILE?

    InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
  • What’s the InChIKey format of HEXANENITRILE?

    AILKHAQXUAOOFU-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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