3-bromo-2-chloro-5-methylbenzene-1,4-diol

C7H6BrClO2 — CID 59638989

IUPAC3-bromo-2-chloro-5-methylbenzene-1,4-diol
SMILESCc1cc(O)c(Cl)c(Br)c1O
InChIInChI=1S/C7H6BrClO2/c1-3-2-4(10)6(9)5(8)7(3)11/h2,10-11H,1H3
InChIKeyGBUGGIYYFIZFFC-UHFFFAOYSA-N
MW237.48 g/mol
LogP2.82
Rot. Bonds

About 3-bromo-2-chloro-5-methylbenzene-1,4-diol

3-bromo-2-chloro-5-methylbenzene-1,4-diol (PubChem CID 59638989) has the molecular formula C7H6BrClO2 and a molecular weight of 237.48 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-methylbenzene-1,4-diol.

Molecular Properties

Compound Name3-bromo-2-chloro-5-methylbenzene-1,4-diol
PubChem CID59638989
Molecular FormulaC7H6BrClO2
Molecular Weight237.48 g/mol
Exact Mass235.92
IUPAC Name3-bromo-2-chloro-5-methylbenzene-1,4-diol
SMILESCc1cc(O)c(Cl)c(Br)c1O
InChIInChI=1S/C7H6BrClO2/c1-3-2-4(10)6(9)5(8)7(3)11/h2,10-11H,1H3
InChIKeyGBUGGIYYFIZFFC-UHFFFAOYSA-N
XLogP2.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-methylbenzene-1,4-diol?
The IUPAC name of 3-bromo-2-chloro-5-methylbenzene-1,4-diol (CID 59638989) is 3-bromo-2-chloro-5-methylbenzene-1,4-diol.
What is the SMILES notation for 3-bromo-2-chloro-5-methylbenzene-1,4-diol?
The canonical SMILES for 3-bromo-2-chloro-5-methylbenzene-1,4-diol is Cc1cc(O)c(Cl)c(Br)c1O.
What is the InChIKey of 3-bromo-2-chloro-5-methylbenzene-1,4-diol?
The InChIKey is GBUGGIYYFIZFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO2/c1-3-2-4(10)6(9)5(8)7(3)11/h2,10-11H,1H3.
What are the key properties of 3-bromo-2-chloro-5-methylbenzene-1,4-diol?
3-bromo-2-chloro-5-methylbenzene-1,4-diol has a molecular weight of 237.48 g/mol, XLogP of 2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-methylbenzene-1,4-diol is sourced from PubChem (CID 59638989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).