About 2-methylidene-3,4-dioxobutanenitrile
2-methylidene-3,4-dioxobutanenitrile (PubChem CID 20662982) has the molecular formula C5H3NO2
and a molecular weight of 109.08 g/mol. Its IUPAC name is 2-methylidene-3,4-dioxobutanenitrile.
Molecular Properties
| Compound Name | 2-methylidene-3,4-dioxobutanenitrile |
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| PubChem CID | 20662982 |
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| Molecular Formula | C5H3NO2 |
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| Molecular Weight | 109.08 g/mol |
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| Exact Mass | 109.02 |
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| IUPAC Name | 2-methylidene-3,4-dioxobutanenitrile |
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| SMILES | C=C(C#N)C(=O)C=O |
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| InChI | InChI=1S/C5H3NO2/c1-4(2-6)5(8)3-7/h3H,1H2 |
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| InChIKey | CCJFKEUTPWFKBW-UHFFFAOYSA-N |
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| XLogP | -0.17 |
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| TPSA | 57.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 109.08 |
| LogP ≤ 5 | -0.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methylidene-3,4-dioxobutanenitrile?
The IUPAC name of 2-methylidene-3,4-dioxobutanenitrile (CID 20662982) is 2-methylidene-3,4-dioxobutanenitrile.
What is the SMILES notation for 2-methylidene-3,4-dioxobutanenitrile?
The canonical SMILES for 2-methylidene-3,4-dioxobutanenitrile is C=C(C#N)C(=O)C=O.
What is the InChIKey of 2-methylidene-3,4-dioxobutanenitrile?
The InChIKey is CCJFKEUTPWFKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO2/c1-4(2-6)5(8)3-7/h3H,1H2.
What are the key properties of 2-methylidene-3,4-dioxobutanenitrile?
2-methylidene-3,4-dioxobutanenitrile has a molecular weight of 109.08 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3,4-dioxobutanenitrile is sourced from PubChem (CID 20662982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).