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

C14H11Br3O4 — CID 52945885

IUPAC3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
SMILESOc1cc(Br)c(CCc2cc(O)c(O)c(Br)c2Br)cc1O
InChIInChI=1S/C14H11Br3O4/c15-8-5-10(19)9(18)3-6(8)1-2-7-4-11(20)14(21)13(17)12(7)16/h3-5,18-21H,1-2H2
InChIKeyNFQMJMJFBMIAAK-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.58
Rot. Bonds3

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

3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol (PubChem CID 52945885) has the molecular formula C14H11Br3O4 and a molecular weight of 482.95 g/mol. Its IUPAC name is 3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
PubChem CID52945885
Molecular FormulaC14H11Br3O4
Molecular Weight482.95 g/mol
Exact Mass479.82
IUPAC Name3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
SMILESOc1cc(Br)c(CCc2cc(O)c(O)c(Br)c2Br)cc1O
InChIInChI=1S/C14H11Br3O4/c15-8-5-10(19)9(18)3-6(8)1-2-7-4-11(20)14(21)13(17)12(7)16/h3-5,18-21H,1-2H2
InChIKeyNFQMJMJFBMIAAK-UHFFFAOYSA-N
XLogP4.58
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.58
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-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol (CID 52945885) is 3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol is Oc1cc(Br)c(CCc2cc(O)c(O)c(Br)c2Br)cc1O.
What is the InChIKey of 3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol?
The InChIKey is NFQMJMJFBMIAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3O4/c15-8-5-10(19)9(18)3-6(8)1-2-7-4-11(20)14(21)13(17)12(7)16/h3-5,18-21H,1-2H2.
What are the key properties of 3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol?
3,4-dibromo-5-[2-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol has a molecular weight of 482.95 g/mol, XLogP of 4.58, 3 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-(2-bromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 52945885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).