About 4-bromocyclohexa-1,5-diene-1,4-diol
4-bromocyclohexa-1,5-diene-1,4-diol (PubChem CID 118537251) has the molecular formula C6H7BrO2
and a molecular weight of 191.02 g/mol. Its IUPAC name is 4-bromocyclohexa-1,5-diene-1,4-diol.
Molecular Properties
| Compound Name | 4-bromocyclohexa-1,5-diene-1,4-diol |
|---|
| PubChem CID | 118537251 |
|---|
| Molecular Formula | C6H7BrO2 |
|---|
| Molecular Weight | 191.02 g/mol |
|---|
| Exact Mass | 189.96 |
|---|
| IUPAC Name | 4-bromocyclohexa-1,5-diene-1,4-diol |
|---|
| SMILES | OC1=CCC(O)(Br)C=C1 |
|---|
| InChI | InChI=1S/C6H7BrO2/c7-6(9)3-1-5(8)2-4-6/h1-3,8-9H,4H2 |
|---|
| InChIKey | DCIGZODVUQZPCM-UHFFFAOYSA-N |
|---|
| XLogP | 1.47 |
|---|
| TPSA | 40.46 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 9 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 191.02 |
| LogP ≤ 5 | 1.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze 4-bromocyclohexa-1,5-diene-1,4-diol with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-bromocyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 4-bromocyclohexa-1,5-diene-1,4-diol (CID 118537251) is 4-bromocyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 4-bromocyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 4-bromocyclohexa-1,5-diene-1,4-diol is OC1=CCC(O)(Br)C=C1.
What is the InChIKey of 4-bromocyclohexa-1,5-diene-1,4-diol?
The InChIKey is DCIGZODVUQZPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c7-6(9)3-1-5(8)2-4-6/h1-3,8-9H,4H2.
What are the key properties of 4-bromocyclohexa-1,5-diene-1,4-diol?
4-bromocyclohexa-1,5-diene-1,4-diol has a molecular weight of 191.02 g/mol, XLogP of 1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromocyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 118537251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).