3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol

C8H8Br2O3 — CID 11483767

IUPAC3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol
SMILESCOCc1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C8H8Br2O3/c1-13-3-4-2-5(9)7(11)8(12)6(4)10/h2,11-12H,3H2,1H3
InChIKeyLKDDAIQKJIAYPD-UHFFFAOYSA-N
MW311.96 g/mol
LogP2.77
Rot. Bonds2

About 3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol

3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol (PubChem CID 11483767) has the molecular formula C8H8Br2O3 and a molecular weight of 311.96 g/mol. Its IUPAC name is 3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol
PubChem CID11483767
Molecular FormulaC8H8Br2O3
Molecular Weight311.96 g/mol
Exact Mass309.88
IUPAC Name3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol
SMILESCOCc1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C8H8Br2O3/c1-13-3-4-2-5(9)7(11)8(12)6(4)10/h2,11-12H,3H2,1H3
InChIKeyLKDDAIQKJIAYPD-UHFFFAOYSA-N
XLogP2.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.96
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-dibromo-4-(methoxymethyl)benzene-1,2-diol?
The IUPAC name of 3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol (CID 11483767) is 3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol.
What is the SMILES notation for 3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol?
The canonical SMILES for 3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol is COCc1cc(Br)c(O)c(O)c1Br.
What is the InChIKey of 3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol?
The InChIKey is LKDDAIQKJIAYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2O3/c1-13-3-4-2-5(9)7(11)8(12)6(4)10/h2,11-12H,3H2,1H3.
What are the key properties of 3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol?
3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol has a molecular weight of 311.96 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-4-(methoxymethyl)benzene-1,2-diol is sourced from PubChem (CID 11483767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).