About 1-(dimethylamino)but-3-yn-2-one
1-(dimethylamino)but-3-yn-2-one (PubChem CID 79077218) has the molecular formula C6H9NO
and a molecular weight of 111.14 g/mol. Its IUPAC name is 1-(dimethylamino)but-3-yn-2-one.
Molecular Properties
| Compound Name | 1-(dimethylamino)but-3-yn-2-one |
|---|
| PubChem CID | 79077218 |
|---|
| Molecular Formula | C6H9NO |
|---|
| Molecular Weight | 111.14 g/mol |
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| Exact Mass | 111.07 |
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| IUPAC Name | 1-(dimethylamino)but-3-yn-2-one |
|---|
| SMILES | C#CC(=O)CN(C)C |
|---|
| InChI | InChI=1S/C6H9NO/c1-4-6(8)5-7(2)3/h1H,5H2,2-3H3 |
|---|
| InChIKey | GSBRZWVRQUGEAN-UHFFFAOYSA-N |
|---|
| XLogP | -0.25 |
|---|
| TPSA | 20.31 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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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 | 111.14 |
| LogP ≤ 5 | -0.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 1-(dimethylamino)but-3-yn-2-one?
The IUPAC name of 1-(dimethylamino)but-3-yn-2-one (CID 79077218) is 1-(dimethylamino)but-3-yn-2-one.
What is the SMILES notation for 1-(dimethylamino)but-3-yn-2-one?
The canonical SMILES for 1-(dimethylamino)but-3-yn-2-one is C#CC(=O)CN(C)C.
What is the InChIKey of 1-(dimethylamino)but-3-yn-2-one?
The InChIKey is GSBRZWVRQUGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-4-6(8)5-7(2)3/h1H,5H2,2-3H3.
What are the key properties of 1-(dimethylamino)but-3-yn-2-one?
1-(dimethylamino)but-3-yn-2-one has a molecular weight of 111.14 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)but-3-yn-2-one is sourced from PubChem (CID 79077218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).