About cyclohexa-3,5-diene-1,2-dione
cyclohexa-3,5-diene-1,2-dione (PubChem CID 11421) has the molecular formula C6H4O2
and a molecular weight of 108.10 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-dione.
Molecular Properties
| Compound Name | cyclohexa-3,5-diene-1,2-dione |
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| PubChem CID | 11421 |
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| Molecular Formula | C6H4O2 |
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| Molecular Weight | 108.10 g/mol |
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| Exact Mass | 108.02 |
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| IUPAC Name | cyclohexa-3,5-diene-1,2-dione |
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| SMILES | O=C1C=CC=CC1=O |
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| InChI | InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H |
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| InChIKey | WOAHJDHKFWSLKE-UHFFFAOYSA-N |
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| XLogP | 0.25 |
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| TPSA | 34.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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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 | 108.10 |
| LogP ≤ 5 | 0.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of cyclohexa-3,5-diene-1,2-dione (CID 11421) is cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for cyclohexa-3,5-diene-1,2-dione is O=C1C=CC=CC1=O.
What is the InChIKey of cyclohexa-3,5-diene-1,2-dione?
The InChIKey is WOAHJDHKFWSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H.
What are the key properties of cyclohexa-3,5-diene-1,2-dione?
cyclohexa-3,5-diene-1,2-dione has a molecular weight of 108.10 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 11421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).