About 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one
4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one (PubChem CID 67382485) has the molecular formula C25H33N9O4
and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one.
Molecular Properties
| Compound Name | 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one |
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| PubChem CID | 67382485 |
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| Molecular Formula | C25H33N9O4 |
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| Molecular Weight | 523.60 g/mol |
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| Exact Mass | 523.27 |
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| IUPAC Name | 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one |
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| SMILES | NC1CCNCC1.Nc1ccccn1.Nc1cccnc1.O=[N+]([O-])c1cc[n+]([O-])cc1.O=c1cc[nH]cc1 |
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| InChI | InChI=1S/C5H4N2O3.C5H12N2.2C5H6N2.C5H5NO/c8-6-3-1-5(2-4-6)7(9)10;6-5-1-3-7-4-2-5;6-5-2-1-3-7-4-5;6-5-3-1-2-4-7-5;7-5-1-3-6-4-2-5/h1-4H;5,7H,1-4,6H2;1-4H,6H2;1-4H,(H2,6,7);1-4H,(H,6,7) |
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| InChIKey | OBZMCNVFUXKLOQ-UHFFFAOYSA-N |
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| XLogP | 1.63 |
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| TPSA | 218.81 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.60 |
| LogP ≤ 5 | 1.63 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one?
The IUPAC name of 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one (CID 67382485) is 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one.
What is the SMILES notation for 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one?
The canonical SMILES for 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one is NC1CCNCC1.Nc1ccccn1.Nc1cccnc1.O=[N+]([O-])c1cc[n+]([O-])cc1.O=c1cc[nH]cc1.
What is the InChIKey of 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one?
The InChIKey is OBZMCNVFUXKLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3.C5H12N2.2C5H6N2.C5H5NO/c8-6-3-1-5(2-4-6)7(9)10;6-5-1-3-7-4-2-5;6-5-2-1-3-7-4-5;6-5-3-1-2-4-7-5;7-5-1-3-6-4-2-5/h1-4H;5,7H,1-4,6H2;1-4H,6H2;1-4H,(H2,6,7);1-4H,(H,6,7).
What are the key properties of 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one?
4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one has a molecular weight of 523.60 g/mol, XLogP of 1.63, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-oxidopyridin-1-ium;piperidin-4-amine;pyridin-2-amine;pyridin-3-amine;1H-pyridin-4-one is sourced from PubChem (CID 67382485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).