About 1-tert-butyl-7-methylindole-2,3-dione
1-tert-butyl-7-methylindole-2,3-dione (PubChem CID 175712571) has the molecular formula C13H15NO2
and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-tert-butyl-7-methylindole-2,3-dione.
Molecular Properties
| Compound Name | 1-tert-butyl-7-methylindole-2,3-dione |
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| PubChem CID | 175712571 |
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| Molecular Formula | C13H15NO2 |
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| Molecular Weight | 217.27 g/mol |
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| Exact Mass | 217.11 |
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| IUPAC Name | 1-tert-butyl-7-methylindole-2,3-dione |
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| SMILES | Cc1cccc2c1N(C(C)(C)C)C(=O)C2=O |
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| InChI | InChI=1S/C13H15NO2/c1-8-6-5-7-9-10(8)14(13(2,3)4)12(16)11(9)15/h5-7H,1-4H3 |
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| InChIKey | JJMAGAUZBZDRHP-UHFFFAOYSA-N |
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| XLogP | 2.32 |
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| TPSA | 37.38 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 | 16 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 217.27 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-7-methylindole-2,3-dione?
The IUPAC name of 1-tert-butyl-7-methylindole-2,3-dione (CID 175712571) is 1-tert-butyl-7-methylindole-2,3-dione.
What is the SMILES notation for 1-tert-butyl-7-methylindole-2,3-dione?
The canonical SMILES for 1-tert-butyl-7-methylindole-2,3-dione is Cc1cccc2c1N(C(C)(C)C)C(=O)C2=O.
What is the InChIKey of 1-tert-butyl-7-methylindole-2,3-dione?
The InChIKey is JJMAGAUZBZDRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-6-5-7-9-10(8)14(13(2,3)4)12(16)11(9)15/h5-7H,1-4H3.
What are the key properties of 1-tert-butyl-7-methylindole-2,3-dione?
1-tert-butyl-7-methylindole-2,3-dione has a molecular weight of 217.27 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-methylindole-2,3-dione is sourced from PubChem (CID 175712571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).