About 1,9a-dihydro-4,1-benzoxazepin-2-one
1,9a-dihydro-4,1-benzoxazepin-2-one (PubChem CID 91035501) has the molecular formula C9H9NO2
and a molecular weight of 163.18 g/mol. Its IUPAC name is 1,9a-dihydro-4,1-benzoxazepin-2-one.
Molecular Properties
| Compound Name | 1,9a-dihydro-4,1-benzoxazepin-2-one |
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| PubChem CID | 91035501 |
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| Molecular Formula | C9H9NO2 |
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| Molecular Weight | 163.18 g/mol |
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| Exact Mass | 163.06 |
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| IUPAC Name | 1,9a-dihydro-4,1-benzoxazepin-2-one |
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| SMILES | O=C1COC=C2C=CC=CC2N1 |
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| InChI | InChI=1S/C9H9NO2/c11-9-6-12-5-7-3-1-2-4-8(7)10-9/h1-5,8H,6H2,(H,10,11) |
|---|
| InChIKey | MZOSSNBEKZJECY-UHFFFAOYSA-N |
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| XLogP | 0.51 |
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| TPSA | 38.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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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 | 163.18 |
| LogP ≤ 5 | 0.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 1,9a-dihydro-4,1-benzoxazepin-2-one?
The IUPAC name of 1,9a-dihydro-4,1-benzoxazepin-2-one (CID 91035501) is 1,9a-dihydro-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1,9a-dihydro-4,1-benzoxazepin-2-one?
The canonical SMILES for 1,9a-dihydro-4,1-benzoxazepin-2-one is O=C1COC=C2C=CC=CC2N1.
What is the InChIKey of 1,9a-dihydro-4,1-benzoxazepin-2-one?
The InChIKey is MZOSSNBEKZJECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9-6-12-5-7-3-1-2-4-8(7)10-9/h1-5,8H,6H2,(H,10,11).
What are the key properties of 1,9a-dihydro-4,1-benzoxazepin-2-one?
1,9a-dihydro-4,1-benzoxazepin-2-one has a molecular weight of 163.18 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9a-dihydro-4,1-benzoxazepin-2-one is sourced from PubChem (CID 91035501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).