1,4-dichlorocyclohexa-3,5-diene-1,3-diol

C6H6Cl2O2 — CID 70378057

IUPAC1,4-dichlorocyclohexa-3,5-diene-1,3-diol
SMILESOC1=C(Cl)C=CC(O)(Cl)C1
InChIInChI=1S/C6H6Cl2O2/c7-4-1-2-6(8,10)3-5(4)9/h1-2,9-10H,3H2
InChIKeyINAJACHFYKLMJW-UHFFFAOYSA-N
MW181.02 g/mol
LogP1.88
Rot. Bonds

About 1,4-dichlorocyclohexa-3,5-diene-1,3-diol

1,4-dichlorocyclohexa-3,5-diene-1,3-diol (PubChem CID 70378057) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is 1,4-dichlorocyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name1,4-dichlorocyclohexa-3,5-diene-1,3-diol
PubChem CID70378057
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Name1,4-dichlorocyclohexa-3,5-diene-1,3-diol
SMILESOC1=C(Cl)C=CC(O)(Cl)C1
InChIInChI=1S/C6H6Cl2O2/c7-4-1-2-6(8,10)3-5(4)9/h1-2,9-10H,3H2
InChIKeyINAJACHFYKLMJW-UHFFFAOYSA-N
XLogP1.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorocyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 1,4-dichlorocyclohexa-3,5-diene-1,3-diol (CID 70378057) is 1,4-dichlorocyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 1,4-dichlorocyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 1,4-dichlorocyclohexa-3,5-diene-1,3-diol is OC1=C(Cl)C=CC(O)(Cl)C1.
What is the InChIKey of 1,4-dichlorocyclohexa-3,5-diene-1,3-diol?
The InChIKey is INAJACHFYKLMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c7-4-1-2-6(8,10)3-5(4)9/h1-2,9-10H,3H2.
What are the key properties of 1,4-dichlorocyclohexa-3,5-diene-1,3-diol?
1,4-dichlorocyclohexa-3,5-diene-1,3-diol has a molecular weight of 181.02 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorocyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 70378057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).