About 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide
2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide (PubChem CID 4989507) has the molecular formula C25H18BrN5O4
and a molecular weight of 532.35 g/mol. Its IUPAC name is 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide.
Molecular Properties
| Compound Name | 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide |
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| PubChem CID | 4989507 |
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| Molecular Formula | C25H18BrN5O4 |
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| Molecular Weight | 532.35 g/mol |
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| Exact Mass | 531.05 |
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| IUPAC Name | 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide |
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| SMILES | O=C(Cc1ccc(Br)c2ccccc12)NN=Cc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O |
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| InChI | InChI=1S/C25H18BrN5O4/c26-23-11-5-16(21-3-1-2-4-22(21)23)14-25(33)30-27-15-17-13-19(8-12-24(17)32)29-28-18-6-9-20(10-7-18)31(34)35/h1-13,15,32H,14H2,(H,30,33)/b27-15?,29-28+ |
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| InChIKey | LMSACJCIEWBGFE-VXFLOJIQSA-N |
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| XLogP | 6.32 |
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| TPSA | 129.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.35 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide (CID 4989507) is 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide is O=C(Cc1ccc(Br)c2ccccc12)NN=Cc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O.
What is the InChIKey of 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide?
The InChIKey is LMSACJCIEWBGFE-VXFLOJIQSA-N. The full InChI is InChI=1S/C25H18BrN5O4/c26-23-11-5-16(21-3-1-2-4-22(21)23)14-25(33)30-27-15-17-13-19(8-12-24(17)32)29-28-18-6-9-20(10-7-18)31(34)35/h1-13,15,32H,14H2,(H,30,33)/b27-15?,29-28+.
What are the key properties of 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide?
2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide has a molecular weight of 532.35 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromonaphthalen-1-yl)-N-[[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4989507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).