About 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one
3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one (PubChem CID 130719256) has the molecular formula C5H7N3O4
and a molecular weight of 173.13 g/mol. Its IUPAC name is 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one.
Molecular Properties
| Compound Name | 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one |
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| PubChem CID | 130719256 |
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| Molecular Formula | C5H7N3O4 |
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| Molecular Weight | 173.13 g/mol |
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| Exact Mass | 173.04 |
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| IUPAC Name | 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one |
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| SMILES | Cc1noc(=O)n1CC[N+](=O)[O-] |
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| InChI | InChI=1S/C5H7N3O4/c1-4-6-12-5(9)7(4)2-3-8(10)11/h2-3H2,1H3 |
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| InChIKey | KJDHUSWHTSFSPL-UHFFFAOYSA-N |
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| XLogP | -0.58 |
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| TPSA | 91.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 12 |
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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 | 173.13 |
| LogP ≤ 5 | -0.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one (CID 130719256) is 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one is Cc1noc(=O)n1CC[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one?
The InChIKey is KJDHUSWHTSFSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O4/c1-4-6-12-5(9)7(4)2-3-8(10)11/h2-3H2,1H3.
What are the key properties of 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one?
3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one has a molecular weight of 173.13 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-nitroethyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 130719256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).