About ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate
ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate (PubChem CID 88713626) has the molecular formula C9H16N2O6
and a molecular weight of 248.23 g/mol. Its IUPAC name is ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate.
Molecular Properties
| Compound Name | ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate |
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| PubChem CID | 88713626 |
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| Molecular Formula | C9H16N2O6 |
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| Molecular Weight | 248.23 g/mol |
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| Exact Mass | 248.10 |
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| IUPAC Name | ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate |
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| SMILES | CCOC(=O)C(C#N)CC[N+](=O)[O-].OCCO |
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| InChI | InChI=1S/C7H10N2O4.C2H6O2/c1-2-13-7(10)6(5-8)3-4-9(11)12;3-1-2-4/h6H,2-4H2,1H3;3-4H,1-2H2 |
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| InChIKey | SIMGRIPFSSAMPI-UHFFFAOYSA-N |
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| XLogP | -0.67 |
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| TPSA | 133.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 17 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 248.23 |
| LogP ≤ 5 | -0.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate?
The IUPAC name of ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate (CID 88713626) is ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate.
What is the SMILES notation for ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate?
The canonical SMILES for ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate is CCOC(=O)C(C#N)CC[N+](=O)[O-].OCCO.
What is the InChIKey of ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate?
The InChIKey is SIMGRIPFSSAMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4.C2H6O2/c1-2-13-7(10)6(5-8)3-4-9(11)12;3-1-2-4/h6H,2-4H2,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate?
ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate has a molecular weight of 248.23 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate is sourced from PubChem (CID 88713626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).