About 6-iminocyclohexa-2,4-dien-1-one
6-iminocyclohexa-2,4-dien-1-one (PubChem CID 15903259) has the molecular formula C6H5NO
and a molecular weight of 107.11 g/mol. Its IUPAC name is 6-iminocyclohexa-2,4-dien-1-one.
Molecular Properties
| Compound Name | 6-iminocyclohexa-2,4-dien-1-one |
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| PubChem CID | 15903259 |
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| Molecular Formula | C6H5NO |
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| Molecular Weight | 107.11 g/mol |
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| Exact Mass | 107.04 |
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| IUPAC Name | 6-iminocyclohexa-2,4-dien-1-one |
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| SMILES | [H]/N=C1\C=CC=CC1=O |
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| InChI | InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H/b7-5+ |
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| InChIKey | PEARLFKWERPXDA-FNORWQNLSA-N |
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| XLogP | 0.70 |
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| TPSA | 40.92 Ų |
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| H-Bond Donors | 1 |
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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 |
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| MW ≤ 500 | 107.11 |
| LogP ≤ 5 | 0.70 |
| H-Bond Donors ≤ 5 | 1 |
| 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': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-iminocyclohexa-2,4-dien-1-one?
The IUPAC name of 6-iminocyclohexa-2,4-dien-1-one (CID 15903259) is 6-iminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-iminocyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-iminocyclohexa-2,4-dien-1-one is [H]/N=C1\C=CC=CC1=O.
What is the InChIKey of 6-iminocyclohexa-2,4-dien-1-one?
The InChIKey is PEARLFKWERPXDA-FNORWQNLSA-N. The full InChI is InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H/b7-5+.
What are the key properties of 6-iminocyclohexa-2,4-dien-1-one?
6-iminocyclohexa-2,4-dien-1-one has a molecular weight of 107.11 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 15903259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).