3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol

C13H8Br4O4 — CID 11455599

IUPAC3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
SMILESOc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
InChIInChI=1S/C13H8Br4O4/c14-8-4(2-6(18)12(20)10(8)16)1-5-3-7(19)13(21)11(17)9(5)15/h2-3,18-21H,1H2
InChIKeyWIAKRAUTQVUHHL-UHFFFAOYSA-N
MW547.82 g/mol
LogP5.15
Rot. Bonds2

About 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol

3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol (PubChem CID 11455599) has the molecular formula C13H8Br4O4 and a molecular weight of 547.82 g/mol. Its IUPAC name is 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
PubChem CID11455599
Molecular FormulaC13H8Br4O4
Molecular Weight547.82 g/mol
Exact Mass543.72
IUPAC Name3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
SMILESOc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
InChIInChI=1S/C13H8Br4O4/c14-8-4(2-6(18)12(20)10(8)16)1-5-3-7(19)13(21)11(17)9(5)15/h2-3,18-21H,1H2
InChIKeyWIAKRAUTQVUHHL-UHFFFAOYSA-N
XLogP5.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol (CID 11455599) is 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol is Oc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O.
What is the InChIKey of 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol?
The InChIKey is WIAKRAUTQVUHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br4O4/c14-8-4(2-6(18)12(20)10(8)16)1-5-3-7(19)13(21)11(17)9(5)15/h2-3,18-21H,1H2.
What are the key properties of 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol?
3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol has a molecular weight of 547.82 g/mol, XLogP of 5.15, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol is sourced from PubChem (CID 11455599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).