About 7-bromo-1-methylisochromen-3-one
7-bromo-1-methylisochromen-3-one (PubChem CID 57011617) has the molecular formula C10H7BrO2
and a molecular weight of 239.07 g/mol. Its IUPAC name is 7-bromo-1-methylisochromen-3-one.
Molecular Properties
| Compound Name | 7-bromo-1-methylisochromen-3-one |
|---|
| PubChem CID | 57011617 |
|---|
| Molecular Formula | C10H7BrO2 |
|---|
| Molecular Weight | 239.07 g/mol |
|---|
| Exact Mass | 237.96 |
|---|
| IUPAC Name | 7-bromo-1-methylisochromen-3-one |
|---|
| SMILES | Cc1oc(=O)cc2ccc(Br)cc12 |
|---|
| InChI | InChI=1S/C10H7BrO2/c1-6-9-5-8(11)3-2-7(9)4-10(12)13-6/h2-5H,1H3 |
|---|
| InChIKey | PZCIDXANKNFVPR-UHFFFAOYSA-N |
|---|
| XLogP | 2.86 |
|---|
| TPSA | 30.21 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 13 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 239.07 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 7-bromo-1-methylisochromen-3-one?
The IUPAC name of 7-bromo-1-methylisochromen-3-one (CID 57011617) is 7-bromo-1-methylisochromen-3-one.
What is the SMILES notation for 7-bromo-1-methylisochromen-3-one?
The canonical SMILES for 7-bromo-1-methylisochromen-3-one is Cc1oc(=O)cc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-1-methylisochromen-3-one?
The InChIKey is PZCIDXANKNFVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c1-6-9-5-8(11)3-2-7(9)4-10(12)13-6/h2-5H,1H3.
What are the key properties of 7-bromo-1-methylisochromen-3-one?
7-bromo-1-methylisochromen-3-one has a molecular weight of 239.07 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-methylisochromen-3-one is sourced from PubChem (CID 57011617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).