SDF/Mol File of 2,2,3,3,3-pentachloro-N-pentylpropanamide (C8H12Cl5NO)
Identification of 2,2,3,3,3-pentachloro-N-pentylpropanamide Chemical Compound
Chemical Formula | C8H12Cl5NO |
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Molecular Weight | 315.45048 g/mol |
IUPAC Name | 2,2,3,3,3-pentachloro-N-pentylpropanamide |
SMILES String | CCCCCNC(=O)C(Cl)(Cl)C(Cl)(Cl)Cl |
InChI | InChI=1S/C8H12Cl5NO/c1-2-3-4-5-14-6(15)7(9,10)8(11,12)13/h2-5H2,1H3,(H,14,15) |
InChIKey | HPEFUAMGOQNUQB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2,2,3,3,3-pentachloro-N-pentylpropanamide 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 2,2,3,3,3-pentachloro-N-pentylpropanamide 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.
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Additional Information for Identifying 2,2,3,3,3-pentachloro-N-pentylpropanamide Molecule
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Chemical structure of 2,2,3,3,3-pentachloro-N-pentylpropanamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2,2,3,3,3-pentachloro-N-pentylpropanamide is available in chemical structure page of 2,2,3,3,3-pentachloro-N-pentylpropanamide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 2,2,3,3,3-pentachloro-N-pentylpropanamide
The molecular weight of 2,2,3,3,3-pentachloro-N-pentylpropanamide is available in molecular weight page of 2,2,3,3,3-pentachloro-N-pentylpropanamide, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 2,2,3,3,3-pentachloro-N-pentylpropanamide
The chemical formula of 2,2,3,3,3-pentachloro-N-pentylpropanamide is given in chemical formula page of 2,2,3,3,3-pentachloro-N-pentylpropanamide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 2,2,3,3,3-pentachloro-N-pentylpropanamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2,2,3,3,3-pentachloro-N-pentylpropanamide is:
InChI=1S/C8H12Cl5NO/c1-2-3-4-5-14-6(15)7(9,10)8(11,12)13/h2-5H2,1H3,(H,14,15)
It can provide a standard way to encode the molecular information of 2,2,3,3,3-pentachloro-N-pentylpropanamide 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 2,2,3,3,3-pentachloro-N-pentylpropanamide is:
InChIKey=HPEFUAMGOQNUQB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2,2,3,3,3-pentachloro-N-pentylpropanamide, but it needs to be linked to the full InChI to get back to the original structure of the 2,2,3,3,3-pentachloro-N-pentylpropanamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2,2,3,3,3-pentachloro-N-pentylpropanamide
The 2,2,3,3,3-pentachloro-N-pentylpropanamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2,2,3,3,3-pentachloro-N-pentylpropanamide including the registry numbers are listed below, if available:
None available.
2,2,3,3,3-pentachloro-N-pentylpropanamide Identification Summary Frequently Asked Questions (FAQs)
What’s the 2,2,3,3,3-pentachloro-N-pentylpropanamide formula? |
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C8H12Cl5NO |
How many atoms and what elements are included in the 2,2,3,3,3-pentachloro-N-pentylpropanamide molecule? |
27 atom(s) - 12 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), 1 Oxygen atom(s), and 5 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are in the 2,2,3,3,3-pentachloro-N-pentylpropanamide structure? |
26 bond(s) - 14 non-H bond(s), 1 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), and 1 secondary amide(s) (aliphatic) |
What’s the 2,2,3,3,3-pentachloro-N-pentylpropanamide’s molar mass? |
315.45048 g/mol |
What’s the SMILES structure of 2,2,3,3,3-pentachloro-N-pentylpropanamide? |
CCCCCNC(=O)C(Cl)(Cl)C(Cl)(Cl)Cl |
What’s the InChI code of 2,2,3,3,3-pentachloro-N-pentylpropanamide? |
InChI=1S/C8H12Cl5NO/c1-2-3-4-5-14-6(15)7(9,10)8(11,12)13/h2-5H2,1H3,(H,14,15) |
What’s the InChIKey format of 2,2,3,3,3-pentachloro-N-pentylpropanamide? |
HPEFUAMGOQNUQB-UHFFFAOYSA-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).