About N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide
N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide (PubChem CID 135679353) has the molecular formula C19H13Cl2N5O3
and a molecular weight of 430.25 g/mol. Its IUPAC name is N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide.
Molecular Properties
| Compound Name | N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide |
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| PubChem CID | 135679353 |
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| Molecular Formula | C19H13Cl2N5O3 |
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| Molecular Weight | 430.25 g/mol |
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| Exact Mass | 429.04 |
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| IUPAC Name | N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide |
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| SMILES | N#CCC(=O)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C19H13Cl2N5O3/c20-11-3-1-10(2-4-11)18(28)16(26-25-15(27)7-8-22)17-19(29)24-14-9-12(21)5-6-13(14)23-17/h1-6,9,18,28H,7H2,(H,24,29)(H,25,27)/b26-16+ |
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| InChIKey | JUVRKZPKNPXTRN-WGOQTCKBSA-N |
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| XLogP | 2.70 |
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| TPSA | 131.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 430.25 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_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 N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide?
The IUPAC name of N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide (CID 135679353) is N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide.
What is the SMILES notation for N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide?
The canonical SMILES for N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide is N#CCC(=O)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide?
The InChIKey is JUVRKZPKNPXTRN-WGOQTCKBSA-N. The full InChI is InChI=1S/C19H13Cl2N5O3/c20-11-3-1-10(2-4-11)18(28)16(26-25-15(27)7-8-22)17-19(29)24-14-9-12(21)5-6-13(14)23-17/h1-6,9,18,28H,7H2,(H,24,29)(H,25,27)/b26-16+.
What are the key properties of N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide?
N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide has a molecular weight of 430.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(4-chlorophenyl)-2-hydroxyethylidene]amino]-2-cyanoacetamide is sourced from PubChem (CID 135679353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).