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

C14H12Br2O5 — CID 3081007

IUPAC3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol
SMILESOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C14H12Br2O5/c15-9-2-6(3-10(18)13(9)20)1-8-7(5-17)4-11(19)14(21)12(8)16/h2-4,17-21H,1,5H2
InChIKeySEXYDDXUERLOFL-UHFFFAOYSA-N
MW420.05 g/mol
LogP3.12
Rot. Bonds3

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

3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol (PubChem CID 3081007) has the molecular formula C14H12Br2O5 and a molecular weight of 420.05 g/mol. Its IUPAC name is 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol
PubChem CID3081007
Molecular FormulaC14H12Br2O5
Molecular Weight420.05 g/mol
Exact Mass417.91
IUPAC Name3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol
SMILESOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1
InChIInChI=1S/C14H12Br2O5/c15-9-2-6(3-10(18)13(9)20)1-8-7(5-17)4-11(19)14(21)12(8)16/h2-4,17-21H,1,5H2
InChIKeySEXYDDXUERLOFL-UHFFFAOYSA-N
XLogP3.12
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.05
LogP ≤ 53.12
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-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol?
The IUPAC name of 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol (CID 3081007) is 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol.
What is the SMILES notation for 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol?
The canonical SMILES for 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol is OCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol?
The InChIKey is SEXYDDXUERLOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O5/c15-9-2-6(3-10(18)13(9)20)1-8-7(5-17)4-11(19)14(21)12(8)16/h2-4,17-21H,1,5H2.
What are the key properties of 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol?
3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol has a molecular weight of 420.05 g/mol, XLogP of 3.12, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol is sourced from PubChem (CID 3081007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).