About 2-methylcyclohexa-2,5-diene-1,4-dione
2-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11122) has the molecular formula C7H6O2
and a molecular weight of 122.12 g/mol. Its IUPAC name is 2-methylcyclohexa-2,5-diene-1,4-dione.
Molecular Properties
| Compound Name | 2-methylcyclohexa-2,5-diene-1,4-dione |
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| PubChem CID | 11122 |
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| Molecular Formula | C7H6O2 |
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| Molecular Weight | 122.12 g/mol |
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| Exact Mass | 122.04 |
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| IUPAC Name | 2-methylcyclohexa-2,5-diene-1,4-dione |
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| SMILES | CC1=CC(=O)C=CC1=O |
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| InChI | InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 |
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| InChIKey | VTWDKFNVVLAELH-UHFFFAOYSA-N |
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| XLogP | 0.64 |
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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 | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 122.12 |
| LogP ≤ 5 | 0.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methylcyclohexa-2,5-diene-1,4-dione (CID 11122) is 2-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VTWDKFNVVLAELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3.
What are the key properties of 2-methylcyclohexa-2,5-diene-1,4-dione?
2-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 122.12 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).