(3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone

C13H7Br3O5 — CID 50899659

IUPAC(3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C13H7Br3O5/c14-6-1-4(2-7(17)12(6)20)11(19)5-3-8(18)13(21)10(16)9(5)15/h1-3,17-18,20-21H
InChIKeyWXZOYPSWICPUSA-UHFFFAOYSA-N
MW482.91 g/mol
LogP4.03
Rot. Bonds2

About (3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone

(3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone (PubChem CID 50899659) has the molecular formula C13H7Br3O5 and a molecular weight of 482.91 g/mol. Its IUPAC name is (3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone
PubChem CID50899659
Molecular FormulaC13H7Br3O5
Molecular Weight482.91 g/mol
Exact Mass479.78
IUPAC Name(3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C13H7Br3O5/c14-6-1-4(2-7(17)12(6)20)11(19)5-3-8(18)13(21)10(16)9(5)15/h1-3,17-18,20-21H
InChIKeyWXZOYPSWICPUSA-UHFFFAOYSA-N
XLogP4.03
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.91
LogP ≤ 54.03
H-Bond Donors ≤ 54
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-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone?
The IUPAC name of (3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone (CID 50899659) is (3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone.
What is the SMILES notation for (3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone?
The canonical SMILES for (3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone is O=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of (3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone?
The InChIKey is WXZOYPSWICPUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br3O5/c14-6-1-4(2-7(17)12(6)20)11(19)5-3-8(18)13(21)10(16)9(5)15/h1-3,17-18,20-21H.
What are the key properties of (3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone?
(3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone has a molecular weight of 482.91 g/mol, XLogP of 4.03, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4,5-dihydroxyphenyl)-(2,3-dibromo-4,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 50899659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).