About (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine
(NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine (PubChem CID 46229442) has the molecular formula C23H18N4O4
and a molecular weight of 414.42 g/mol. Its IUPAC name is (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine.
Molecular Properties
| Compound Name | (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine |
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| PubChem CID | 46229442 |
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| Molecular Formula | C23H18N4O4 |
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| Molecular Weight | 414.42 g/mol |
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| Exact Mass | 414.13 |
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| IUPAC Name | (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine |
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| SMILES | C/C(=N\O)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1 |
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| InChI | InChI=1S/C23H18N4O4/c1-15(26-28)16-6-8-17(9-7-16)24-22-14-18(25-21-5-3-2-4-20(21)22)10-11-19-12-13-23(31-19)27(29)30/h2-14,28H,1H3,(H,24,25)/b11-10+,26-15+ |
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| InChIKey | NPJGMZVFAWIAGD-RASIFHRJSA-N |
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| XLogP | 5.85 |
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| TPSA | 113.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 414.42 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine (CID 46229442) is (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine is C/C(=N\O)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1.
What is the InChIKey of (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
The InChIKey is NPJGMZVFAWIAGD-RASIFHRJSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-15(26-28)16-6-8-17(9-7-16)24-22-14-18(25-21-5-3-2-4-20(21)22)10-11-19-12-13-23(31-19)27(29)30/h2-14,28H,1H3,(H,24,25)/b11-10+,26-15+.
What are the key properties of (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine has a molecular weight of 414.42 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-yl]amino]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 46229442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).