3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol

C14H11Br3O5 — CID 637298

IUPAC3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol
SMILESOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C14H11Br3O5/c15-10-5(2-8(19)14(22)12(10)17)1-7-6(4-18)3-9(20)13(21)11(7)16/h2-3,18-22H,1,4H2
InChIKeyFZJSRHWEUVKMLN-UHFFFAOYSA-N
MW498.95 g/mol
LogP3.88
Rot. Bonds3

About 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol

3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol (PubChem CID 637298) has the molecular formula C14H11Br3O5 and a molecular weight of 498.95 g/mol. Its IUPAC name is 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol
PubChem CID637298
Molecular FormulaC14H11Br3O5
Molecular Weight498.95 g/mol
Exact Mass495.82
IUPAC Name3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol
SMILESOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C14H11Br3O5/c15-10-5(2-8(19)14(22)12(10)17)1-7-6(4-18)3-9(20)13(21)11(7)16/h2-3,18-22H,1,4H2
InChIKeyFZJSRHWEUVKMLN-UHFFFAOYSA-N
XLogP3.88
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol (CID 637298) is 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol is OCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol?
The InChIKey is FZJSRHWEUVKMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3O5/c15-10-5(2-8(19)14(22)12(10)17)1-7-6(4-18)3-9(20)13(21)11(7)16/h2-3,18-22H,1,4H2.
What are the key properties of 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol?
3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol has a molecular weight of 498.95 g/mol, XLogP of 3.88, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol is sourced from PubChem (CID 637298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).