About 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin
2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin (PubChem CID 145442035) has the molecular formula C22H13NO4
and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin.
Molecular Properties
| Compound Name | 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin |
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| PubChem CID | 145442035 |
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| Molecular Formula | C22H13NO4 |
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| Molecular Weight | 355.35 g/mol |
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| Exact Mass | 355.08 |
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| IUPAC Name | 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin |
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| SMILES | O=[N+]([O-])c1c(-c2ccc3c(c2)Oc2ccccc2O3)ccc2ccccc12 |
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| InChI | InChI=1S/C22H13NO4/c24-23(25)22-16-6-2-1-5-14(16)9-11-17(22)15-10-12-20-21(13-15)27-19-8-4-3-7-18(19)26-20/h1-13H |
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| InChIKey | TUSAKYNKVSTZMY-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 61.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 355.35 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin?
The IUPAC name of 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin (CID 145442035) is 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin.
What is the SMILES notation for 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin?
The canonical SMILES for 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin is O=[N+]([O-])c1c(-c2ccc3c(c2)Oc2ccccc2O3)ccc2ccccc12.
What is the InChIKey of 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin?
The InChIKey is TUSAKYNKVSTZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO4/c24-23(25)22-16-6-2-1-5-14(16)9-11-17(22)15-10-12-20-21(13-15)27-19-8-4-3-7-18(19)26-20/h1-13H.
What are the key properties of 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin?
2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin has a molecular weight of 355.35 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin is sourced from PubChem (CID 145442035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).