About 2,5,6-trimethylisoquinolin-1-one
2,5,6-trimethylisoquinolin-1-one (PubChem CID 155037395) has the molecular formula C12H13NO
and a molecular weight of 187.24 g/mol. Its IUPAC name is 2,5,6-trimethylisoquinolin-1-one.
Molecular Properties
| Compound Name | 2,5,6-trimethylisoquinolin-1-one |
|---|
| PubChem CID | 155037395 |
|---|
| Molecular Formula | C12H13NO |
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| Molecular Weight | 187.24 g/mol |
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| Exact Mass | 187.10 |
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| IUPAC Name | 2,5,6-trimethylisoquinolin-1-one |
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| SMILES | Cc1ccc2c(=O)n(C)ccc2c1C |
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| InChI | InChI=1S/C12H13NO/c1-8-4-5-11-10(9(8)2)6-7-13(3)12(11)14/h4-7H,1-3H3 |
|---|
| InChIKey | PVIUCVZCLMXTGJ-UHFFFAOYSA-N |
|---|
| XLogP | 2.16 |
|---|
| TPSA | 22.00 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 14 |
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| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 187.24 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 2,5,6-trimethylisoquinolin-1-one?
The IUPAC name of 2,5,6-trimethylisoquinolin-1-one (CID 155037395) is 2,5,6-trimethylisoquinolin-1-one.
What is the SMILES notation for 2,5,6-trimethylisoquinolin-1-one?
The canonical SMILES for 2,5,6-trimethylisoquinolin-1-one is Cc1ccc2c(=O)n(C)ccc2c1C.
What is the InChIKey of 2,5,6-trimethylisoquinolin-1-one?
The InChIKey is PVIUCVZCLMXTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-4-5-11-10(9(8)2)6-7-13(3)12(11)14/h4-7H,1-3H3.
What are the key properties of 2,5,6-trimethylisoquinolin-1-one?
2,5,6-trimethylisoquinolin-1-one has a molecular weight of 187.24 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethylisoquinolin-1-one is sourced from PubChem (CID 155037395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).