About 3,3-dinitropropane-1,2-diol
3,3-dinitropropane-1,2-diol (PubChem CID 91459295) has the molecular formula C3H6N2O6
and a molecular weight of 166.09 g/mol. Its IUPAC name is 3,3-dinitropropane-1,2-diol.
Molecular Properties
| Compound Name | 3,3-dinitropropane-1,2-diol |
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| PubChem CID | 91459295 |
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| Molecular Formula | C3H6N2O6 |
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| Molecular Weight | 166.09 g/mol |
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| Exact Mass | 166.02 |
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| IUPAC Name | 3,3-dinitropropane-1,2-diol |
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| SMILES | O=[N+]([O-])C(C(O)CO)[N+](=O)[O-] |
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| InChI | InChI=1S/C3H6N2O6/c6-1-2(7)3(4(8)9)5(10)11/h2-3,6-7H,1H2 |
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| InChIKey | ZPRFBCHFLSXFDQ-UHFFFAOYSA-N |
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| XLogP | -1.78 |
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| TPSA | 126.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 166.09 |
| LogP ≤ 5 | -1.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 3,3-dinitropropane-1,2-diol?
The IUPAC name of 3,3-dinitropropane-1,2-diol (CID 91459295) is 3,3-dinitropropane-1,2-diol.
What is the SMILES notation for 3,3-dinitropropane-1,2-diol?
The canonical SMILES for 3,3-dinitropropane-1,2-diol is O=[N+]([O-])C(C(O)CO)[N+](=O)[O-].
What is the InChIKey of 3,3-dinitropropane-1,2-diol?
The InChIKey is ZPRFBCHFLSXFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O6/c6-1-2(7)3(4(8)9)5(10)11/h2-3,6-7H,1H2.
What are the key properties of 3,3-dinitropropane-1,2-diol?
3,3-dinitropropane-1,2-diol has a molecular weight of 166.09 g/mol, XLogP of -1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dinitropropane-1,2-diol is sourced from PubChem (CID 91459295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).