About 2,3-dihydro-1,4-dioxine;hydron;nitrate
2,3-dihydro-1,4-dioxine;hydron;nitrate (PubChem CID 174771212) has the molecular formula C4H7NO5
and a molecular weight of 149.10 g/mol. Its IUPAC name is 2,3-dihydro-1,4-dioxine;hydron;nitrate.
Molecular Properties
| Compound Name | 2,3-dihydro-1,4-dioxine;hydron;nitrate |
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| PubChem CID | 174771212 |
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| Molecular Formula | C4H7NO5 |
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| Molecular Weight | 149.10 g/mol |
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| Exact Mass | 149.03 |
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| IUPAC Name | 2,3-dihydro-1,4-dioxine;hydron;nitrate |
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| SMILES | C1=COCCO1.O=[N+]([O-])[O-].[H+] |
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| InChI | InChI=1S/C4H6O2.NO3/c1-2-6-4-3-5-1;2-1(3)4/h1-2H,3-4H2;/q;-1/p+1 |
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| InChIKey | LQNSBHVVEXPEAU-UHFFFAOYSA-O |
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| XLogP | 0.38 |
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| TPSA | 84.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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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 | 149.10 |
| LogP ≤ 5 | 0.38 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 2,3-dihydro-1,4-dioxine;hydron;nitrate?
The IUPAC name of 2,3-dihydro-1,4-dioxine;hydron;nitrate (CID 174771212) is 2,3-dihydro-1,4-dioxine;hydron;nitrate.
What is the SMILES notation for 2,3-dihydro-1,4-dioxine;hydron;nitrate?
The canonical SMILES for 2,3-dihydro-1,4-dioxine;hydron;nitrate is C1=COCCO1.O=[N+]([O-])[O-].[H+].
What is the InChIKey of 2,3-dihydro-1,4-dioxine;hydron;nitrate?
The InChIKey is LQNSBHVVEXPEAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6O2.NO3/c1-2-6-4-3-5-1;2-1(3)4/h1-2H,3-4H2;/q;-1/p+1.
What are the key properties of 2,3-dihydro-1,4-dioxine;hydron;nitrate?
2,3-dihydro-1,4-dioxine;hydron;nitrate has a molecular weight of 149.10 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-dioxine;hydron;nitrate is sourced from PubChem (CID 174771212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).