About 1,2,3,6-tetrahydropyridine-2-carbaldehyde
1,2,3,6-tetrahydropyridine-2-carbaldehyde (PubChem CID 91247650) has the molecular formula C6H9NO
and a molecular weight of 111.14 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridine-2-carbaldehyde.
Molecular Properties
| Compound Name | 1,2,3,6-tetrahydropyridine-2-carbaldehyde |
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| PubChem CID | 91247650 |
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| Molecular Formula | C6H9NO |
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| Molecular Weight | 111.14 g/mol |
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| Exact Mass | 111.07 |
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| IUPAC Name | 1,2,3,6-tetrahydropyridine-2-carbaldehyde |
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| SMILES | O=CC1CC=CCN1 |
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| InChI | InChI=1S/C6H9NO/c8-5-6-3-1-2-4-7-6/h1-2,5-7H,3-4H2 |
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| InChIKey | CVMHSMISHKOCCY-UHFFFAOYSA-N |
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| XLogP | 0.10 |
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| TPSA | 29.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 8 |
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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 | 111.14 |
| LogP ≤ 5 | 0.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,2,3,6-tetrahydropyridine-2-carbaldehyde?
The IUPAC name of 1,2,3,6-tetrahydropyridine-2-carbaldehyde (CID 91247650) is 1,2,3,6-tetrahydropyridine-2-carbaldehyde.
What is the SMILES notation for 1,2,3,6-tetrahydropyridine-2-carbaldehyde?
The canonical SMILES for 1,2,3,6-tetrahydropyridine-2-carbaldehyde is O=CC1CC=CCN1.
What is the InChIKey of 1,2,3,6-tetrahydropyridine-2-carbaldehyde?
The InChIKey is CVMHSMISHKOCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c8-5-6-3-1-2-4-7-6/h1-2,5-7H,3-4H2.
What are the key properties of 1,2,3,6-tetrahydropyridine-2-carbaldehyde?
1,2,3,6-tetrahydropyridine-2-carbaldehyde has a molecular weight of 111.14 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridine-2-carbaldehyde is sourced from PubChem (CID 91247650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).