SDF/Mol File of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde (C9H13NO)
Identification of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde Chemical Compound
| Chemical Formula | C9H13NO |
|---|---|
| Molecular Weight | 151.20562 g/mol |
| IUPAC Name | 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde |
| SMILES String | CCc1c(C)[nH]c(C=O)c1C |
| InChI | InChI=1S/C9H13NO/c1-4-8-6(2)9(5-11)10-7(8)3/h5,10H,4H2,1-3H3 |
| InChIKey | VHIKIUXLJPZNCA-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde 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 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde 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 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde Molecule
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Chemical structure of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde is available in chemical structure page of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde, 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 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
The molecular weight of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde is available in molecular weight page of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde, 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 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
The chemical formula of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde is given in chemical formula page of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde, 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 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde is:
InChI=1S/C9H13NO/c1-4-8-6(2)9(5-11)10-7(8)3/h5,10H,4H2,1-3H3
It can provide a standard way to encode the molecular information of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde 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-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde is:
InChIKey=VHIKIUXLJPZNCA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde, but it needs to be linked to the full InChI to get back to the original structure of the 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
The 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde including the registry numbers are listed below, if available:
- 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde, AldrichCPR
- 4302234-50G
- 4302234-25G
- 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde #
- 1H-Pyrrole-2-carbaldehyde, 4-ethyl-3,5-dimethyl-
- 3,5-Dimethyl-4-ethyl-1H-pyrrole-2-carbaldehyde
- 1H-Pyrrole-2-carboxaldehyde,5-dimethyl-
- 5610AH
- ZX-CM014828
- CHEMBRDG-BB4302234
- Ambcb4302234
- CHEMBRDG-BB 4302234
- 1H-Pyrrole-2-carboxaldehyde, 4-ethyl-3,5-dimethyl-
- 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carboxaldehyde
- 6250-80-2
- MFCD05864532
- CCG-40440
4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde formula? |
|---|
| C9H13NO |
| How many atoms and what elements are included in the 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde molecule? |
| 24 atom(s) - 13 Hydrogen atom(s), 9 Carbon atom(s), 1 Nitrogen atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde structure? |
| 24 bond(s) - 11 non-H bond(s), 6 multiple bond(s), 2 rotatable bond(s), 1 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 aldehyde(s) (aromatic), and 1 Pyrrole(s) |
| What’s the 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde’s molar mass? |
| 151.20562 g/mol |
| What’s the SMILES structure of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde? |
| CCc1c(C)[nH]c(C=O)c1C |
| What’s the InChI code of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde? |
| InChI=1S/C9H13NO/c1-4-8-6(2)9(5-11)10-7(8)3/h5,10H,4H2,1-3H3 |
| What’s the InChIKey format of 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde? |
| VHIKIUXLJPZNCA-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).