About 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride
3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride (PubChem CID 175678930) has the molecular formula C10H12ClNO
and a molecular weight of 197.67 g/mol. Its IUPAC name is 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride.
Molecular Properties
| Compound Name | 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride |
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| PubChem CID | 175678930 |
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| Molecular Formula | C10H12ClNO |
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| Molecular Weight | 197.67 g/mol |
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| Exact Mass | 197.06 |
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| IUPAC Name | 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride |
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| SMILES | CC1COc2ccccc2C=N1.Cl |
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| InChI | InChI=1S/C10H11NO.ClH/c1-8-7-12-10-5-3-2-4-9(10)6-11-8;/h2-6,8H,7H2,1H3;1H |
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| InChIKey | ZXDYXFALWDQTTG-UHFFFAOYSA-N |
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| XLogP | 2.31 |
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| TPSA | 21.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 13 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 197.67 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride?
The IUPAC name of 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride (CID 175678930) is 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride.
What is the SMILES notation for 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride?
The canonical SMILES for 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride is CC1COc2ccccc2C=N1.Cl.
What is the InChIKey of 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride?
The InChIKey is ZXDYXFALWDQTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.ClH/c1-8-7-12-10-5-3-2-4-9(10)6-11-8;/h2-6,8H,7H2,1H3;1H.
What are the key properties of 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride?
3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride has a molecular weight of 197.67 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dihydro-1,4-benzoxazepine;hydrochloride is sourced from PubChem (CID 175678930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).