About 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide
2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide (PubChem CID 135801148) has the molecular formula C15H14N6O6
and a molecular weight of 374.31 g/mol. Its IUPAC name is 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide.
Molecular Properties
| Compound Name | 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide |
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| PubChem CID | 135801148 |
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| Molecular Formula | C15H14N6O6 |
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| Molecular Weight | 374.31 g/mol |
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| Exact Mass | 374.10 |
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| IUPAC Name | 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide |
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| SMILES | NC(=O)N/N=C(/c1nc2ccc([NH+]([O-])O)cc2[nH]c1=O)C(O)c1ccco1 |
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| InChI | InChI=1S/C15H14N6O6/c16-15(24)20-19-11(13(22)10-2-1-5-27-10)12-14(23)18-9-6-7(21(25)26)3-4-8(9)17-12/h1-6,13,21-22,25H,(H,18,23)(H3,16,20,24)/b19-11- |
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| InChIKey | PUVSEPZXFPBJGD-ODLFYWEKSA-N |
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| XLogP | -0.97 |
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| TPSA | 194.33 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 374.31 |
| LogP ≤ 5 | -0.97 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?
The IUPAC name of 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide (CID 135801148) is 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide.
What is the SMILES notation for 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?
The canonical SMILES for 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide is NC(=O)N/N=C(/c1nc2ccc([NH+]([O-])O)cc2[nH]c1=O)C(O)c1ccco1.
What is the InChIKey of 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?
The InChIKey is PUVSEPZXFPBJGD-ODLFYWEKSA-N. The full InChI is InChI=1S/C15H14N6O6/c16-15(24)20-19-11(13(22)10-2-1-5-27-10)12-14(23)18-9-6-7(21(25)26)3-4-8(9)17-12/h1-6,13,21-22,25H,(H,18,23)(H3,16,20,24)/b19-11-.
What are the key properties of 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide?
2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide has a molecular weight of 374.31 g/mol, XLogP of -0.97, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-(carbamoylamino)-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-N-hydroxy-3-oxo-4H-quinoxalin-6-amine oxide is sourced from PubChem (CID 135801148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).