SDF/Mol File of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone (C11H17NO)
Identification of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone Chemical Compound
| Chemical Formula | C11H17NO |
|---|---|
| Molecular Weight | 179.25878 g/mol |
| IUPAC Name | 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethan-1-one |
| SMILES String | CCCc1[nH]c(C(C)=O)c(C)c1C |
| InChI | InChI=1S/C11H17NO/c1-5-6-10-7(2)8(3)11(12-10)9(4)13/h12H,5-6H2,1-4H3 |
| InChIKey | DNFLYOKDZLYKKO-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone 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 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone Molecule
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Chemical structure of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone is available in chemical structure page of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone, 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 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone
The molecular weight of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone is available in molecular weight page of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone, 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 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone
The chemical formula of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone is given in chemical formula page of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone, 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 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone is:
InChI=1S/C11H17NO/c1-5-6-10-7(2)8(3)11(12-10)9(4)13/h12H,5-6H2,1-4H3
It can provide a standard way to encode the molecular information of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone 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 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone is:
InChIKey=DNFLYOKDZLYKKO-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone, but it needs to be linked to the full InChI to get back to the original structure of the 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone
The 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone including the registry numbers are listed below, if available:
- 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone
- 25110-21-8
1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone formula? |
|---|
| C11H17NO |
| How many atoms and what elements are included in the 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone molecule? |
| 30 atom(s) - 17 Hydrogen atom(s), 11 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone structure? |
| 30 bond(s) - 13 non-H bond(s), 6 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 ketone(s) (aromatic), and 1 Pyrrole(s) |
| What’s the 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone’s molar mass? |
| 179.25878 g/mol |
| What’s the SMILES structure of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone? |
| CCCc1[nH]c(C(C)=O)c(C)c1C |
| What’s the InChI code of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone? |
| InChI=1S/C11H17NO/c1-5-6-10-7(2)8(3)11(12-10)9(4)13/h12H,5-6H2,1-4H3 |
| What’s the InChIKey format of 1-(3,4-dimethyl-5-propyl-1H-pyrrol-2-yl)ethanone? |
| DNFLYOKDZLYKKO-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).