SDF/Mol File of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole (C8H11N)
Identification of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole Chemical Compound
Chemical Formula | C8H11N |
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Molecular Weight | 121.17964 g/mol |
IUPAC Name | 3-[(2R)-but-3-en-2-yl]-1H-pyrrole |
SMILES String | CC(C=C)c1cc[nH]c1 |
InChI | InChI=1S/C8H11N/c1-3-7(2)8-4-5-9-6-8/h3-7,9H,1H2,2H3/t7-/m1/s1 |
InChIKey | JLWJABTUDAYSRD-SSDOTTSWSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole 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 3-[(2R)-but-3-en-2-yl]-1H-pyrrole 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 3-[(2R)-but-3-en-2-yl]-1H-pyrrole Molecule
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Chemical structure of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole is available in chemical structure page of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole, 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 3-[(2R)-but-3-en-2-yl]-1H-pyrrole
The molecular weight of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole is available in molecular weight page of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole, 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 3-[(2R)-but-3-en-2-yl]-1H-pyrrole
The chemical formula of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole is given in chemical formula page of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole, 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 3-[(2R)-but-3-en-2-yl]-1H-pyrrole
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole is:
InChI=1S/C8H11N/c1-3-7(2)8-4-5-9-6-8/h3-7,9H,1H2,2H3/t7-/m1/s1
It can provide a standard way to encode the molecular information of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole 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 3-[(2R)-but-3-en-2-yl]-1H-pyrrole is:
InChIKey=JLWJABTUDAYSRD-SSDOTTSWSA-N
The InChIKey may allow easier web searches for 3-[(2R)-but-3-en-2-yl]-1H-pyrrole, but it needs to be linked to the full InChI to get back to the original structure of the 3-[(2R)-but-3-en-2-yl]-1H-pyrrole since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole
The 3-[(2R)-but-3-en-2-yl]-1H-pyrrole compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole including the registry numbers are listed below, if available:
None available.
3-[(2R)-but-3-en-2-yl]-1H-pyrrole Identification Summary Frequently Asked Questions (FAQs)
What’s the 3-[(2R)-but-3-en-2-yl]-1H-pyrrole formula? |
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C8H11N |
How many atoms and what elements are included in the 3-[(2R)-but-3-en-2-yl]-1H-pyrrole molecule? |
20 atom(s) - 11 Hydrogen atom(s), 8 Carbon atom(s), and 1 Nitrogen atom(s) |
How many chemical bonds and what kind of bonds are in the 3-[(2R)-but-3-en-2-yl]-1H-pyrrole structure? |
20 bond(s) - 9 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), and 1 Pyrrole(s) |
What’s the 3-[(2R)-but-3-en-2-yl]-1H-pyrrole’s molar mass? |
121.17964 g/mol |
What’s the SMILES structure of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole? |
CC(C=C)c1cc[nH]c1 |
What’s the InChI code of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole? |
InChI=1S/C8H11N/c1-3-7(2)8-4-5-9-6-8/h3-7,9H,1H2,2H3/t7-/m1/s1 |
What’s the InChIKey format of 3-[(2R)-but-3-en-2-yl]-1H-pyrrole? |
JLWJABTUDAYSRD-SSDOTTSWSA-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).