About 4-methylidene-1H-imidazol-5-one
4-methylidene-1H-imidazol-5-one (PubChem CID 135710957) has the molecular formula C4H4N2O
and a molecular weight of 96.09 g/mol. Its IUPAC name is 4-methylidene-1H-imidazol-5-one.
Molecular Properties
| Compound Name | 4-methylidene-1H-imidazol-5-one |
|---|
| PubChem CID | 135710957 |
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| Molecular Formula | C4H4N2O |
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| Molecular Weight | 96.09 g/mol |
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| Exact Mass | 96.03 |
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| IUPAC Name | 4-methylidene-1H-imidazol-5-one |
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| SMILES | C=C1N=CNC1=O |
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| InChI | InChI=1S/C4H4N2O/c1-3-4(7)6-2-5-3/h2H,1H2,(H,5,6,7) |
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| InChIKey | FVEPUQVTLVLBMB-UHFFFAOYSA-N |
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| XLogP | -0.34 |
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| TPSA | 41.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 96.09 |
| LogP ≤ 5 | -0.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methylidene-1H-imidazol-5-one?
The IUPAC name of 4-methylidene-1H-imidazol-5-one (CID 135710957) is 4-methylidene-1H-imidazol-5-one.
What is the SMILES notation for 4-methylidene-1H-imidazol-5-one?
The canonical SMILES for 4-methylidene-1H-imidazol-5-one is C=C1N=CNC1=O.
What is the InChIKey of 4-methylidene-1H-imidazol-5-one?
The InChIKey is FVEPUQVTLVLBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O/c1-3-4(7)6-2-5-3/h2H,1H2,(H,5,6,7).
What are the key properties of 4-methylidene-1H-imidazol-5-one?
4-methylidene-1H-imidazol-5-one has a molecular weight of 96.09 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1H-imidazol-5-one is sourced from PubChem (CID 135710957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).