3,4,5,6-tetrachlorobenzene-1,2-diol

C6H2Cl4O2 — CID 14537

IUPAC3,4,5,6-tetrachlorobenzene-1,2-diol
SMILESOc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChIKeyRRBMVWQICIXSEO-UHFFFAOYSA-N
MW247.89 g/mol
LogP3.71
Rot. Bonds

About 3,4,5,6-tetrachlorobenzene-1,2-diol

3,4,5,6-tetrachlorobenzene-1,2-diol (PubChem CID 14537) has the molecular formula C6H2Cl4O2 and a molecular weight of 247.89 g/mol. Its IUPAC name is 3,4,5,6-tetrachlorobenzene-1,2-diol.

Molecular Properties

Compound Name3,4,5,6-tetrachlorobenzene-1,2-diol
PubChem CID14537
Molecular FormulaC6H2Cl4O2
Molecular Weight247.89 g/mol
Exact Mass245.88
IUPAC Name3,4,5,6-tetrachlorobenzene-1,2-diol
SMILESOc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChIKeyRRBMVWQICIXSEO-UHFFFAOYSA-N
XLogP3.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.89
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,4,5,6-tetrachlorobenzene-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 3,4,5,6-tetrachlorobenzene-1,2-diol?
The IUPAC name of 3,4,5,6-tetrachlorobenzene-1,2-diol (CID 14537) is 3,4,5,6-tetrachlorobenzene-1,2-diol.
What is the SMILES notation for 3,4,5,6-tetrachlorobenzene-1,2-diol?
The canonical SMILES for 3,4,5,6-tetrachlorobenzene-1,2-diol is Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,4,5,6-tetrachlorobenzene-1,2-diol?
The InChIKey is RRBMVWQICIXSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H.
What are the key properties of 3,4,5,6-tetrachlorobenzene-1,2-diol?
3,4,5,6-tetrachlorobenzene-1,2-diol has a molecular weight of 247.89 g/mol, XLogP of 3.71, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachlorobenzene-1,2-diol is sourced from PubChem (CID 14537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).