About 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 135835822) has the molecular formula C17H14F3N5O4
and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile |
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| PubChem CID | 135835822 |
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| Molecular Formula | C17H14F3N5O4 |
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| Molecular Weight | 409.32 g/mol |
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| Exact Mass | 409.10 |
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| IUPAC Name | 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile |
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| SMILES | Cc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C17H14F3N5O4/c1-8(2)24-15(26)11(7-21)9(3)14(16(24)27)23-22-10-4-5-13(25(28)29)12(6-10)17(18,19)20/h4-6,8,26H,1-3H3/b23-22+ |
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| InChIKey | FVQGFMFHFYXPMT-GHVJWSGMSA-N |
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| XLogP | 4.66 |
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| TPSA | 133.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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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 | 409.32 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile (CID 135835822) is 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile is Cc1c(C#N)c(O)n(C(C)C)c(=O)c1/N=N/c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is FVQGFMFHFYXPMT-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H14F3N5O4/c1-8(2)24-15(26)11(7-21)9(3)14(16(24)27)23-22-10-4-5-13(25(28)29)12(6-10)17(18,19)20/h4-6,8,26H,1-3H3/b23-22+.
What are the key properties of 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile?
2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 409.32 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 135835822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).