About nitro ethaneperoxoate
nitro ethaneperoxoate (PubChem CID 16782) has the molecular formula C2H3NO5
and a molecular weight of 121.05 g/mol. Its IUPAC name is nitro ethaneperoxoate.
Molecular Properties
| Compound Name | nitro ethaneperoxoate |
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| PubChem CID | 16782 |
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| Molecular Formula | C2H3NO5 |
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| Molecular Weight | 121.05 g/mol |
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| Exact Mass | 121.00 |
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| IUPAC Name | nitro ethaneperoxoate |
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| SMILES | CC(=O)OO[N+](=O)[O-] |
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| InChI | InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3 |
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| InChIKey | VGQXTTSVLMQFHM-UHFFFAOYSA-N |
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| XLogP | -0.33 |
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| TPSA | 78.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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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 | 121.05 |
| LogP ≤ 5 | -0.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of nitro ethaneperoxoate?
The IUPAC name of nitro ethaneperoxoate (CID 16782) is nitro ethaneperoxoate.
What is the SMILES notation for nitro ethaneperoxoate?
The canonical SMILES for nitro ethaneperoxoate is CC(=O)OO[N+](=O)[O-].
What is the InChIKey of nitro ethaneperoxoate?
The InChIKey is VGQXTTSVLMQFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3.
What are the key properties of nitro ethaneperoxoate?
nitro ethaneperoxoate has a molecular weight of 121.05 g/mol, XLogP of -0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro ethaneperoxoate is sourced from PubChem (CID 16782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).