About 2,3-dimethyl-7-methylidene-3,4-dihydroazepine
2,3-dimethyl-7-methylidene-3,4-dihydroazepine (PubChem CID 90058260) has the molecular formula C9H13N
and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,3-dimethyl-7-methylidene-3,4-dihydroazepine.
Molecular Properties
| Compound Name | 2,3-dimethyl-7-methylidene-3,4-dihydroazepine |
|---|
| PubChem CID | 90058260 |
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| Molecular Formula | C9H13N |
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| Molecular Weight | 135.21 g/mol |
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| Exact Mass | 135.10 |
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| IUPAC Name | 2,3-dimethyl-7-methylidene-3,4-dihydroazepine |
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| SMILES | C=C1C=CCC(C)C(C)=N1 |
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| InChI | InChI=1S/C9H13N/c1-7-5-4-6-8(2)10-9(7)3/h4,6-7H,2,5H2,1,3H3 |
|---|
| InChIKey | IQVDHGIPPLDEQT-UHFFFAOYSA-N |
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| XLogP | 2.56 |
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| TPSA | 12.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 135.21 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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Frequently Asked Questions
What is the IUPAC name of 2,3-dimethyl-7-methylidene-3,4-dihydroazepine?
The IUPAC name of 2,3-dimethyl-7-methylidene-3,4-dihydroazepine (CID 90058260) is 2,3-dimethyl-7-methylidene-3,4-dihydroazepine.
What is the SMILES notation for 2,3-dimethyl-7-methylidene-3,4-dihydroazepine?
The canonical SMILES for 2,3-dimethyl-7-methylidene-3,4-dihydroazepine is C=C1C=CCC(C)C(C)=N1.
What is the InChIKey of 2,3-dimethyl-7-methylidene-3,4-dihydroazepine?
The InChIKey is IQVDHGIPPLDEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-5-4-6-8(2)10-9(7)3/h4,6-7H,2,5H2,1,3H3.
What are the key properties of 2,3-dimethyl-7-methylidene-3,4-dihydroazepine?
2,3-dimethyl-7-methylidene-3,4-dihydroazepine has a molecular weight of 135.21 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-methylidene-3,4-dihydroazepine is sourced from PubChem (CID 90058260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).