About methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate
methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate (PubChem CID 88556363) has the molecular formula C22H16F3N7O4
and a molecular weight of 499.41 g/mol. Its IUPAC name is methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate.
Molecular Properties
| Compound Name | methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate |
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| PubChem CID | 88556363 |
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| Molecular Formula | C22H16F3N7O4 |
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| Molecular Weight | 499.41 g/mol |
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| Exact Mass | 499.12 |
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| IUPAC Name | methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate |
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| SMILES | COC(=O)c1cccc(Nc2nc(N)c(/N=N/c3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2C#N)c1 |
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| InChI | InChI=1S/C22H16F3N7O4/c1-11-15(10-26)20(28-13-5-3-4-12(8-13)21(33)36-2)29-19(27)18(11)31-30-17-7-6-14(32(34)35)9-16(17)22(23,24)25/h3-9H,1-2H3,(H3,27,28,29)/b31-30+ |
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| InChIKey | ODCREZDETPGFQS-NVQSTNCTSA-N |
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| XLogP | 5.72 |
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| TPSA | 168.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.41 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate (CID 88556363) is methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2nc(N)c(/N=N/c3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2C#N)c1.
What is the InChIKey of methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate?
The InChIKey is ODCREZDETPGFQS-NVQSTNCTSA-N. The full InChI is InChI=1S/C22H16F3N7O4/c1-11-15(10-26)20(28-13-5-3-4-12(8-13)21(33)36-2)29-19(27)18(11)31-30-17-7-6-14(32(34)35)9-16(17)22(23,24)25/h3-9H,1-2H3,(H3,27,28,29)/b31-30+.
What are the key properties of methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate?
methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate has a molecular weight of 499.41 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-amino-3-cyano-4-methyl-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 88556363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).