About 3-methyl-1,2-oxazole-5-carbaldehyde
3-methyl-1,2-oxazole-5-carbaldehyde (PubChem CID 10582758) has the molecular formula C5H5NO2
and a molecular weight of 111.10 g/mol. Its IUPAC name is 3-methyl-1,2-oxazole-5-carbaldehyde.
Molecular Properties
| Compound Name | 3-methyl-1,2-oxazole-5-carbaldehyde |
|---|
| PubChem CID | 10582758 |
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| Molecular Formula | C5H5NO2 |
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| Molecular Weight | 111.10 g/mol |
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| Exact Mass | 111.03 |
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| IUPAC Name | 3-methyl-1,2-oxazole-5-carbaldehyde |
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| SMILES | Cc1cc(C=O)on1 |
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| InChI | InChI=1S/C5H5NO2/c1-4-2-5(3-7)8-6-4/h2-3H,1H3 |
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| InChIKey | GEWPFPUABRRBPS-UHFFFAOYSA-N |
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| XLogP | 0.80 |
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| TPSA | 43.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 1 |
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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 |
|---|
| MW ≤ 500 | 111.10 |
| LogP ≤ 5 | 0.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 3-methyl-1,2-oxazole-5-carbaldehyde (CID 10582758) is 3-methyl-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 3-methyl-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 3-methyl-1,2-oxazole-5-carbaldehyde is Cc1cc(C=O)on1.
What is the InChIKey of 3-methyl-1,2-oxazole-5-carbaldehyde?
The InChIKey is GEWPFPUABRRBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c1-4-2-5(3-7)8-6-4/h2-3H,1H3.
What are the key properties of 3-methyl-1,2-oxazole-5-carbaldehyde?
3-methyl-1,2-oxazole-5-carbaldehyde has a molecular weight of 111.10 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 10582758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).