About 1-prop-2-enyl-1,2-dihydropyridin-1-ium
1-prop-2-enyl-1,2-dihydropyridin-1-ium (PubChem CID 19829268) has the molecular formula C8H12N+
and a molecular weight of 122.19 g/mol. Its IUPAC name is 1-prop-2-enyl-1,2-dihydropyridin-1-ium.
Molecular Properties
| Compound Name | 1-prop-2-enyl-1,2-dihydropyridin-1-ium |
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| PubChem CID | 19829268 |
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| Molecular Formula | C8H12N+ |
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| Molecular Weight | 122.19 g/mol |
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| Exact Mass | 122.10 |
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| IUPAC Name | 1-prop-2-enyl-1,2-dihydropyridin-1-ium |
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| SMILES | C=CC[NH+]1C=CC=CC1 |
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| InChI | InChI=1S/C8H11N/c1-2-6-9-7-4-3-5-8-9/h2-5,7H,1,6,8H2/p+1 |
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| InChIKey | WVZXESAAWZSAEA-UHFFFAOYSA-O |
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| XLogP | 0.14 |
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| TPSA | 4.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 122.19 |
| LogP ≤ 5 | 0.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-prop-2-enyl-1,2-dihydropyridin-1-ium?
The IUPAC name of 1-prop-2-enyl-1,2-dihydropyridin-1-ium (CID 19829268) is 1-prop-2-enyl-1,2-dihydropyridin-1-ium.
What is the SMILES notation for 1-prop-2-enyl-1,2-dihydropyridin-1-ium?
The canonical SMILES for 1-prop-2-enyl-1,2-dihydropyridin-1-ium is C=CC[NH+]1C=CC=CC1.
What is the InChIKey of 1-prop-2-enyl-1,2-dihydropyridin-1-ium?
The InChIKey is WVZXESAAWZSAEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N/c1-2-6-9-7-4-3-5-8-9/h2-5,7H,1,6,8H2/p+1.
What are the key properties of 1-prop-2-enyl-1,2-dihydropyridin-1-ium?
1-prop-2-enyl-1,2-dihydropyridin-1-ium has a molecular weight of 122.19 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-1,2-dihydropyridin-1-ium is sourced from PubChem (CID 19829268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).