About 2-diazo-3H-inden-1-one
2-diazo-3H-inden-1-one (PubChem CID 568424) has the molecular formula C9H6N2O
and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-diazo-3H-inden-1-one.
Molecular Properties
| Compound Name | 2-diazo-3H-inden-1-one |
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| PubChem CID | 568424 |
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| Molecular Formula | C9H6N2O |
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| Molecular Weight | 158.16 g/mol |
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| Exact Mass | 158.05 |
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| IUPAC Name | 2-diazo-3H-inden-1-one |
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| SMILES | [N-]=[N+]=C1Cc2ccccc2C1=O |
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| InChI | InChI=1S/C9H6N2O/c10-11-8-5-6-3-1-2-4-7(6)9(8)12/h1-4H,5H2 |
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| InChIKey | UTWQHEUIFBZBTR-UHFFFAOYSA-N |
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| XLogP | 1.10 |
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| TPSA | 53.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 158.16 |
| LogP ≤ 5 | 1.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-diazo-3H-inden-1-one?
The IUPAC name of 2-diazo-3H-inden-1-one (CID 568424) is 2-diazo-3H-inden-1-one.
What is the SMILES notation for 2-diazo-3H-inden-1-one?
The canonical SMILES for 2-diazo-3H-inden-1-one is [N-]=[N+]=C1Cc2ccccc2C1=O.
What is the InChIKey of 2-diazo-3H-inden-1-one?
The InChIKey is UTWQHEUIFBZBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c10-11-8-5-6-3-1-2-4-7(6)9(8)12/h1-4H,5H2.
What are the key properties of 2-diazo-3H-inden-1-one?
2-diazo-3H-inden-1-one has a molecular weight of 158.16 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-3H-inden-1-one is sourced from PubChem (CID 568424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).