About 1-but-2-enylazetidine
1-but-2-enylazetidine (PubChem CID 544280) has the molecular formula C7H13N
and a molecular weight of 111.19 g/mol. Its IUPAC name is 1-but-2-enylazetidine.
Molecular Properties
| Compound Name | 1-but-2-enylazetidine |
|---|
| PubChem CID | 544280 |
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| Molecular Formula | C7H13N |
|---|
| Molecular Weight | 111.19 g/mol |
|---|
| Exact Mass | 111.10 |
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| IUPAC Name | 1-but-2-enylazetidine |
|---|
| SMILES | CC=CCN1CCC1 |
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| InChI | InChI=1S/C7H13N/c1-2-3-5-8-6-4-7-8/h2-3H,4-7H2,1H3 |
|---|
| InChIKey | WEFPHRCLYYRWCO-UHFFFAOYSA-N |
|---|
| XLogP | 1.27 |
|---|
| TPSA | 3.24 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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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 | 111.19 |
| LogP ≤ 5 | 1.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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-but-2-enylazetidine?
The IUPAC name of 1-but-2-enylazetidine (CID 544280) is 1-but-2-enylazetidine.
What is the SMILES notation for 1-but-2-enylazetidine?
The canonical SMILES for 1-but-2-enylazetidine is CC=CCN1CCC1.
What is the InChIKey of 1-but-2-enylazetidine?
The InChIKey is WEFPHRCLYYRWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-2-3-5-8-6-4-7-8/h2-3H,4-7H2,1H3.
What are the key properties of 1-but-2-enylazetidine?
1-but-2-enylazetidine has a molecular weight of 111.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enylazetidine is sourced from PubChem (CID 544280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).