About 1-methanidylpiperidin-1-ium-4-one
1-methanidylpiperidin-1-ium-4-one (PubChem CID 59130958) has the molecular formula C6H11NO
and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-methanidylpiperidin-1-ium-4-one.
Molecular Properties
| Compound Name | 1-methanidylpiperidin-1-ium-4-one |
|---|
| PubChem CID | 59130958 |
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| Molecular Formula | C6H11NO |
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| Molecular Weight | 113.16 g/mol |
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| Exact Mass | 113.08 |
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| IUPAC Name | 1-methanidylpiperidin-1-ium-4-one |
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| SMILES | [CH2-][NH+]1CCC(=O)CC1 |
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| InChI | InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h7H,1-5H2 |
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| InChIKey | JFPZQSNGZRIAAA-UHFFFAOYSA-N |
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| XLogP | -0.97 |
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| TPSA | 21.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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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 |
|---|
| MW ≤ 500 | 113.16 |
| LogP ≤ 5 | -0.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methanidylpiperidin-1-ium-4-one?
The IUPAC name of 1-methanidylpiperidin-1-ium-4-one (CID 59130958) is 1-methanidylpiperidin-1-ium-4-one.
What is the SMILES notation for 1-methanidylpiperidin-1-ium-4-one?
The canonical SMILES for 1-methanidylpiperidin-1-ium-4-one is [CH2-][NH+]1CCC(=O)CC1.
What is the InChIKey of 1-methanidylpiperidin-1-ium-4-one?
The InChIKey is JFPZQSNGZRIAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h7H,1-5H2.
What are the key properties of 1-methanidylpiperidin-1-ium-4-one?
1-methanidylpiperidin-1-ium-4-one has a molecular weight of 113.16 g/mol, XLogP of -0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidylpiperidin-1-ium-4-one is sourced from PubChem (CID 59130958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).