About 3,4-dichlorobenzene-1,2-diol
3,4-dichlorobenzene-1,2-diol (PubChem CID 19877) has the molecular formula C6H4Cl2O2
and a molecular weight of 179.00 g/mol. Its IUPAC name is 3,4-dichlorobenzene-1,2-diol.
Molecular Properties
| Compound Name | 3,4-dichlorobenzene-1,2-diol |
|---|
| PubChem CID | 19877 |
|---|
| Molecular Formula | C6H4Cl2O2 |
|---|
| Molecular Weight | 179.00 g/mol |
|---|
| Exact Mass | 177.96 |
|---|
| IUPAC Name | 3,4-dichlorobenzene-1,2-diol |
|---|
| SMILES | Oc1ccc(Cl)c(Cl)c1O |
|---|
| InChI | InChI=1S/C6H4Cl2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,9-10H |
|---|
| InChIKey | HFSXRRTUWAPWSJ-UHFFFAOYSA-N |
|---|
| XLogP | 2.40 |
|---|
| TPSA | 40.46 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 179.00 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'} |
|---|
Analyze 3,4-dichlorobenzene-1,2-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 3,4-dichlorobenzene-1,2-diol?
The IUPAC name of 3,4-dichlorobenzene-1,2-diol (CID 19877) is 3,4-dichlorobenzene-1,2-diol.
What is the SMILES notation for 3,4-dichlorobenzene-1,2-diol?
The canonical SMILES for 3,4-dichlorobenzene-1,2-diol is Oc1ccc(Cl)c(Cl)c1O.
What is the InChIKey of 3,4-dichlorobenzene-1,2-diol?
The InChIKey is HFSXRRTUWAPWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,9-10H.
What are the key properties of 3,4-dichlorobenzene-1,2-diol?
3,4-dichlorobenzene-1,2-diol has a molecular weight of 179.00 g/mol, XLogP of 2.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorobenzene-1,2-diol is sourced from PubChem (CID 19877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).