About 3,5-diaminopent-3-en-2-one
3,5-diaminopent-3-en-2-one (PubChem CID 173435914) has the molecular formula C5H10N2O
and a molecular weight of 114.15 g/mol. Its IUPAC name is 3,5-diaminopent-3-en-2-one.
Molecular Properties
| Compound Name | 3,5-diaminopent-3-en-2-one |
|---|
| PubChem CID | 173435914 |
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| Molecular Formula | C5H10N2O |
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| Molecular Weight | 114.15 g/mol |
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| Exact Mass | 114.08 |
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| IUPAC Name | 3,5-diaminopent-3-en-2-one |
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| SMILES | CC(=O)C(N)=CCN |
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| InChI | InChI=1S/C5H10N2O/c1-4(8)5(7)2-3-6/h2H,3,6-7H2,1H3 |
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| InChIKey | QUSIYHFTIOPXQU-UHFFFAOYSA-N |
|---|
| XLogP | -0.62 |
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| TPSA | 69.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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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 | 114.15 |
| LogP ≤ 5 | -0.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,5-diaminopent-3-en-2-one?
The IUPAC name of 3,5-diaminopent-3-en-2-one (CID 173435914) is 3,5-diaminopent-3-en-2-one.
What is the SMILES notation for 3,5-diaminopent-3-en-2-one?
The canonical SMILES for 3,5-diaminopent-3-en-2-one is CC(=O)C(N)=CCN.
What is the InChIKey of 3,5-diaminopent-3-en-2-one?
The InChIKey is QUSIYHFTIOPXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c1-4(8)5(7)2-3-6/h2H,3,6-7H2,1H3.
What are the key properties of 3,5-diaminopent-3-en-2-one?
3,5-diaminopent-3-en-2-one has a molecular weight of 114.15 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diaminopent-3-en-2-one is sourced from PubChem (CID 173435914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).