3,6-dichloro-4-methylbenzene-1,2-diol

C7H6Cl2O2 — CID 15618185

IUPAC3,6-dichloro-4-methylbenzene-1,2-diol
SMILESCc1cc(Cl)c(O)c(O)c1Cl
InChIInChI=1S/C7H6Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3
InChIKeyCHQNQSPYETYIHI-UHFFFAOYSA-N
MW193.03 g/mol
LogP2.71
Rot. Bonds

About 3,6-dichloro-4-methylbenzene-1,2-diol

3,6-dichloro-4-methylbenzene-1,2-diol (PubChem CID 15618185) has the molecular formula C7H6Cl2O2 and a molecular weight of 193.03 g/mol. Its IUPAC name is 3,6-dichloro-4-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3,6-dichloro-4-methylbenzene-1,2-diol
PubChem CID15618185
Molecular FormulaC7H6Cl2O2
Molecular Weight193.03 g/mol
Exact Mass191.97
IUPAC Name3,6-dichloro-4-methylbenzene-1,2-diol
SMILESCc1cc(Cl)c(O)c(O)c1Cl
InChIInChI=1S/C7H6Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3
InChIKeyCHQNQSPYETYIHI-UHFFFAOYSA-N
XLogP2.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.03
LogP ≤ 52.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-4-methylbenzene-1,2-diol?
The IUPAC name of 3,6-dichloro-4-methylbenzene-1,2-diol (CID 15618185) is 3,6-dichloro-4-methylbenzene-1,2-diol.
What is the SMILES notation for 3,6-dichloro-4-methylbenzene-1,2-diol?
The canonical SMILES for 3,6-dichloro-4-methylbenzene-1,2-diol is Cc1cc(Cl)c(O)c(O)c1Cl.
What is the InChIKey of 3,6-dichloro-4-methylbenzene-1,2-diol?
The InChIKey is CHQNQSPYETYIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3.
What are the key properties of 3,6-dichloro-4-methylbenzene-1,2-diol?
3,6-dichloro-4-methylbenzene-1,2-diol has a molecular weight of 193.03 g/mol, XLogP of 2.71, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-4-methylbenzene-1,2-diol is sourced from PubChem (CID 15618185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).