About [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate
[nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate (PubChem CID 21468069) has the molecular formula C11H8N2O5S
and a molecular weight of 280.26 g/mol. Its IUPAC name is [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate.
Molecular Properties
| Compound Name | [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate |
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| PubChem CID | 21468069 |
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| Molecular Formula | C11H8N2O5S |
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| Molecular Weight | 280.26 g/mol |
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| Exact Mass | 280.02 |
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| IUPAC Name | [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate |
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| SMILES | O=C(Oc1ccccc1)OC(c1cncs1)[N+](=O)[O-] |
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| InChI | InChI=1S/C11H8N2O5S/c14-11(17-8-4-2-1-3-5-8)18-10(13(15)16)9-6-12-7-19-9/h1-7,10H |
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| InChIKey | DDULRUAUWXMFOY-UHFFFAOYSA-N |
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| XLogP | 2.63 |
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| TPSA | 91.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 19 |
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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 | 280.26 |
| LogP ≤ 5 | 2.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate?
The IUPAC name of [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate (CID 21468069) is [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate.
What is the SMILES notation for [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate?
The canonical SMILES for [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate is O=C(Oc1ccccc1)OC(c1cncs1)[N+](=O)[O-].
What is the InChIKey of [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate?
The InChIKey is DDULRUAUWXMFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c14-11(17-8-4-2-1-3-5-8)18-10(13(15)16)9-6-12-7-19-9/h1-7,10H.
What are the key properties of [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate?
[nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate has a molecular weight of 280.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate is sourced from PubChem (CID 21468069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).