About N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 3609252) has the molecular formula C24H18N6O6
and a molecular weight of 486.44 g/mol. Its IUPAC name is N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
Molecular Properties
| Compound Name | N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide |
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| PubChem CID | 3609252 |
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| Molecular Formula | C24H18N6O6 |
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| Molecular Weight | 486.44 g/mol |
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| Exact Mass | 486.13 |
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| IUPAC Name | N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide |
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| SMILES | O=C(NC(C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1 |
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| InChI | InChI=1S/C24H18N6O6/c31-19-11-10-16(30(35)36)12-15(19)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,31H,(H,26,32)(H,28,34)(H,29,33) |
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| InChIKey | HWFDYCQGIDMMKF-UHFFFAOYSA-N |
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| XLogP | 2.16 |
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| TPSA | 179.68 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 486.44 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 3609252) is N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is O=C(NC(C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is HWFDYCQGIDMMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O6/c31-19-11-10-16(30(35)36)12-15(19)13-25-28-24(34)21(26-22(32)14-6-2-1-3-7-14)20-17-8-4-5-9-18(17)23(33)29-27-20/h1-13,21,31H,(H,26,32)(H,28,34)(H,29,33).
What are the key properties of N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 486.44 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 3609252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).