About 3,3-diaminocyclobutan-1-one
3,3-diaminocyclobutan-1-one (PubChem CID 147618853) has the molecular formula C4H8N2O
and a molecular weight of 100.12 g/mol. Its IUPAC name is 3,3-diaminocyclobutan-1-one.
Molecular Properties
| Compound Name | 3,3-diaminocyclobutan-1-one |
|---|
| PubChem CID | 147618853 |
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| Molecular Formula | C4H8N2O |
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| Molecular Weight | 100.12 g/mol |
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| Exact Mass | 100.06 |
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| IUPAC Name | 3,3-diaminocyclobutan-1-one |
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| SMILES | NC1(N)CC(=O)C1 |
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| InChI | InChI=1S/C4H8N2O/c5-4(6)1-3(7)2-4/h1-2,5-6H2 |
|---|
| InChIKey | GDLQMBDSIOCJMC-UHFFFAOYSA-N |
|---|
| XLogP | -1.04 |
|---|
| 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 | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 100.12 |
| LogP ≤ 5 | -1.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,3-diaminocyclobutan-1-one?
The IUPAC name of 3,3-diaminocyclobutan-1-one (CID 147618853) is 3,3-diaminocyclobutan-1-one.
What is the SMILES notation for 3,3-diaminocyclobutan-1-one?
The canonical SMILES for 3,3-diaminocyclobutan-1-one is NC1(N)CC(=O)C1.
What is the InChIKey of 3,3-diaminocyclobutan-1-one?
The InChIKey is GDLQMBDSIOCJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O/c5-4(6)1-3(7)2-4/h1-2,5-6H2.
What are the key properties of 3,3-diaminocyclobutan-1-one?
3,3-diaminocyclobutan-1-one has a molecular weight of 100.12 g/mol, XLogP of -1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diaminocyclobutan-1-one is sourced from PubChem (CID 147618853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).