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

C13H10Br2O4 — CID 151978519

IUPAC3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol
SMILESOc1cccc(Cc2cc(O)c(O)c(Br)c2Br)c1O
InChIInChI=1S/C13H10Br2O4/c14-10-7(5-9(17)13(19)11(10)15)4-6-2-1-3-8(16)12(6)18/h1-3,5,16-19H,4H2
InChIKeyUCEDRADAMRPROE-UHFFFAOYSA-N
MW390.03 g/mol
LogP3.62
Rot. Bonds2

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

3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol (PubChem CID 151978519) has the molecular formula C13H10Br2O4 and a molecular weight of 390.03 g/mol. Its IUPAC name is 3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol
PubChem CID151978519
Molecular FormulaC13H10Br2O4
Molecular Weight390.03 g/mol
Exact Mass387.89
IUPAC Name3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol
SMILESOc1cccc(Cc2cc(O)c(O)c(Br)c2Br)c1O
InChIInChI=1S/C13H10Br2O4/c14-10-7(5-9(17)13(19)11(10)15)4-6-2-1-3-8(16)12(6)18/h1-3,5,16-19H,4H2
InChIKeyUCEDRADAMRPROE-UHFFFAOYSA-N
XLogP3.62
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.03
LogP ≤ 53.62
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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Related Compounds

3,4-dibromo-5-(2-hydroxyethyl)benzene-1,2-diol
CID 11500585
3-(2,2-dihydroxyethyl)benzene-1,2-diol
CID 70364634
3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol
CID 11293865
3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol
CID 53371735
4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139940610
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
2-chloro-6-[(2-hydroxyphenyl)methyl]phenol
CID 22151945
2-[[2-hydroxy-3-[(2-hydroxy-3-methylphenyl)methyl]phenyl]methyl]-6-methylphenol
CID 20768179
3,4-dibromo-5-[[5-bromo-3-(butan-2-yloxymethyl)-2,4-dihydroxyphenyl]methyl]benzene-1,2-diol
CID 141248923
benzene-1,2,3-triol
CID 87074018
2-bromo-3-(2-hydroxyethyl)phenol
CID 141056029
2-bromo-5-[(4-bromo-2-chloro-5-hydroxyphenyl)methyl]-4-chlorophenol
CID 22281161

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol (CID 151978519) is 3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol is Oc1cccc(Cc2cc(O)c(O)c(Br)c2Br)c1O.
What is the InChIKey of 3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol?
The InChIKey is UCEDRADAMRPROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2O4/c14-10-7(5-9(17)13(19)11(10)15)4-6-2-1-3-8(16)12(6)18/h1-3,5,16-19H,4H2.
What are the key properties of 3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol?
3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol has a molecular weight of 390.03 g/mol, XLogP of 3.62, 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-dihydroxyphenyl)methyl]benzene-1,2-diol is sourced from PubChem (CID 151978519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).