About (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid
(E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 52931882) has the molecular formula C26H19N5O6
and a molecular weight of 497.47 g/mol. Its IUPAC name is (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid |
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| PubChem CID | 52931882 |
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| Molecular Formula | C26H19N5O6 |
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| Molecular Weight | 497.47 g/mol |
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| Exact Mass | 497.13 |
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| IUPAC Name | (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid |
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| SMILES | O=C(O)/C=C/c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(/C=C/C(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C26H19N5O6/c32-23(33)13-5-16-1-7-18(8-2-16)27-25-26(28-19-9-3-17(4-10-19)6-14-24(34)35)30-22-15-20(31(36)37)11-12-21(22)29-25/h1-15H,(H,27,29)(H,28,30)(H,32,33)(H,34,35)/b13-5+,14-6+ |
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| InChIKey | JLIDDQUGXUZISJ-ACFHMISVSA-N |
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| XLogP | 5.22 |
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| TPSA | 167.58 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.47 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', '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 (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid (CID 52931882) is (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid?
The InChIKey is JLIDDQUGXUZISJ-ACFHMISVSA-N. The full InChI is InChI=1S/C26H19N5O6/c32-23(33)13-5-16-1-7-18(8-2-16)27-25-26(28-19-9-3-17(4-10-19)6-14-24(34)35)30-22-15-20(31(36)37)11-12-21(22)29-25/h1-15H,(H,27,29)(H,28,30)(H,32,33)(H,34,35)/b13-5+,14-6+.
What are the key properties of (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 497.47 g/mol, XLogP of 5.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-[4-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 52931882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).