About (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile
(2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 59180920) has the molecular formula C18H11FN6O
and a molecular weight of 346.33 g/mol. Its IUPAC name is (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile.
Molecular Properties
| Compound Name | (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile |
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| PubChem CID | 59180920 |
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| Molecular Formula | C18H11FN6O |
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| Molecular Weight | 346.33 g/mol |
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| Exact Mass | 346.10 |
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| IUPAC Name | (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile |
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| SMILES | [C-]#[N+]C1=C(/C=C/c2ccc(N=[N+]=[N-])c(F)c2)C(C)(C)O/C1=C(\C#N)[N+]#[C-] |
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| InChI | InChI=1S/C18H11FN6O/c1-18(2)12(16(23-4)17(26-18)15(10-20)22-3)7-5-11-6-8-14(24-25-21)13(19)9-11/h5-9H,1-2H3/b7-5+,17-15+ |
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| InChIKey | AVYROJVQEBVEGU-COXICDCQSA-N |
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| XLogP | 5.42 |
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| TPSA | 90.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 346.33 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile (CID 59180920) is (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C1=C(/C=C/c2ccc(N=[N+]=[N-])c(F)c2)C(C)(C)O/C1=C(\C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is AVYROJVQEBVEGU-COXICDCQSA-N. The full InChI is InChI=1S/C18H11FN6O/c1-18(2)12(16(23-4)17(26-18)15(10-20)22-3)7-5-11-6-8-14(24-25-21)13(19)9-11/h5-9H,1-2H3/b7-5+,17-15+.
What are the key properties of (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 346.33 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-[(E)-2-(4-azido-3-fluorophenyl)ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59180920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).