SDF/Mol File of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile (C20H27N)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile Molecule

• Chemical structure of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile is available in chemical structure page of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile

  The molecular weight of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile is available in molecular weight page of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile, 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 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile

  The chemical formula of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile is given in chemical formula page of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile, 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 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile is:

  InChI=1S/C20H27N/c1-2-3-4-9-19-10-13-20(14-11-19,15-12-19)18-7-5-17(16-21)6-8-18/h5-8H,2-4,9-15H2,1H3/t19-,20-

  It can provide a standard way to encode the molecular information of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile 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 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile is:

  InChIKey=BIDQXOXSCXIYKA-MXVIHJGJSA-N

  The InChIKey may allow easier web searches for 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile, but it needs to be linked to the full InChI to get back to the original structure of the 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile

  The 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile including the registry numbers are listed below, if available:

  • 4-(1-amyl-4-bicyclo[2.2.2]octanyl)benzonitrile
  • 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile

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4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile Identification Summary Frequently Asked Questions (FAQs)

What’s the 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile formula?
C20H27N
How many atoms and what elements are included in the 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile molecule?
48 atom(s) - 27 Hydrogen atom(s), 20 Carbon atom(s), and 1 Nitrogen atom(s)
How many chemical bonds and what kind of bonds are in the 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile structure?
50 bond(s) - 23 non-H bond(s), 7 multiple bond(s), 5 rotatable bond(s), 1 triple bond(s), 6 aromatic bond(s), 4 six-membered ring(s), and 1 nitrile(s) (aromatic)
What’s the 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile’s molar mass?
281.43508 g/mol
What’s the SMILES structure of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile?
CCCCCC12CCC(CC1)(CC2)c3ccc(C#N)cc3
What’s the InChI code of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile?
InChI=1S/C20H27N/c1-2-3-4-9-19-10-13-20(14-11-19,15-12-19)18-7-5-17(16-21)6-8-18/h5-8H,2-4,9-15H2,1H3/t19-,20-
What’s the InChIKey format of 4-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzonitrile?
BIDQXOXSCXIYKA-MXVIHJGJSA-N

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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).