About 4H-3,1-benzoxazine-4-carbaldehyde
4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174247254) has the molecular formula C9H7NO2
and a molecular weight of 161.16 g/mol. Its IUPAC name is 4H-3,1-benzoxazine-4-carbaldehyde.
Molecular Properties
| Compound Name | 4H-3,1-benzoxazine-4-carbaldehyde |
|---|
| PubChem CID | 174247254 |
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| Molecular Formula | C9H7NO2 |
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| Molecular Weight | 161.16 g/mol |
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| Exact Mass | 161.05 |
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| IUPAC Name | 4H-3,1-benzoxazine-4-carbaldehyde |
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| SMILES | O=CC1OC=Nc2ccccc21 |
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| InChI | InChI=1S/C9H7NO2/c11-5-9-7-3-1-2-4-8(7)10-6-12-9/h1-6,9H |
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| InChIKey | HCYPEBULPHUKTE-UHFFFAOYSA-N |
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| XLogP | 1.62 |
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| TPSA | 38.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 161.16 |
| LogP ≤ 5 | 1.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 4H-3,1-benzoxazine-4-carbaldehyde (CID 174247254) is 4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC=Nc2ccccc21.
What is the InChIKey of 4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is HCYPEBULPHUKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-5-9-7-3-1-2-4-8(7)10-6-12-9/h1-6,9H.
What are the key properties of 4H-3,1-benzoxazine-4-carbaldehyde?
4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 161.16 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174247254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).