(2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone

C13H6Br4O6 — CID 140926207

IUPAC(2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(Br)c1Br)c1c(Br)c(O)c(O)c(O)c1Br
InChIInChI=1S/C13H6Br4O6/c14-5-2(1-3(18)10(20)8(5)17)9(19)4-6(15)11(21)13(23)12(22)7(4)16/h1,18,20-23H
InChIKeyRFPBTPPPZGFSKJ-UHFFFAOYSA-N
MW577.80 g/mol
LogP4.50
Rot. Bonds2

About (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone

(2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone (PubChem CID 140926207) has the molecular formula C13H6Br4O6 and a molecular weight of 577.80 g/mol. Its IUPAC name is (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone.

Molecular Properties

Compound Name(2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone
PubChem CID140926207
Molecular FormulaC13H6Br4O6
Molecular Weight577.80 g/mol
Exact Mass573.69
IUPAC Name(2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(Br)c1Br)c1c(Br)c(O)c(O)c(O)c1Br
InChIInChI=1S/C13H6Br4O6/c14-5-2(1-3(18)10(20)8(5)17)9(19)4-6(15)11(21)13(23)12(22)7(4)16/h1,18,20-23H
InChIKeyRFPBTPPPZGFSKJ-UHFFFAOYSA-N
XLogP4.50
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.80
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

bis(2-bromo-4,5-dihydroxyphenyl)methanone;(2-bromo-4,5-dihydroxyphenyl)-(3,4-dihydroxyphenyl)methanone;(2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone;(2,6-dibromo-3,4,5-trihydroxyphenyl)-(3,4-dihydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(2,4,5-trihydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone;(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 162178504
2,3-dibromo-4,5-dihydroxybenzaldehyde
CID 11346984
3,4-dibromo-5-methylbenzene-1,2-diol
CID 54013220
(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 146549793
(2-bromo-5-methylphenyl)-(2,3-dibromo-5,6-dihydroxyphenyl)methanone
CID 145336946
(3,5-dihydroxyphenyl)-(2,3,4,5-tetrahydroxyphenyl)methanone
CID 19910358
3-bromo-4-chloro-5-fluorobenzene-1,2-diol
CID 84702773
bis(2,4,6-trihydroxyphenyl)methanone;(2,3,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone;bis((2,4,5-trihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone)
CID 158519413
1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone
CID 117375058
(2,4,5-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 21446297
3,4-dibromo-5-(2-hydroxyethyl)benzene-1,2-diol
CID 11500585
3,6-dibromobenzene-1,2,4,5-tetrol
CID 15809266

Frequently Asked Questions

What is the IUPAC name of (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone?
The IUPAC name of (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone (CID 140926207) is (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone.
What is the SMILES notation for (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone?
The canonical SMILES for (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone is O=C(c1cc(O)c(O)c(Br)c1Br)c1c(Br)c(O)c(O)c(O)c1Br.
What is the InChIKey of (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone?
The InChIKey is RFPBTPPPZGFSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br4O6/c14-5-2(1-3(18)10(20)8(5)17)9(19)4-6(15)11(21)13(23)12(22)7(4)16/h1,18,20-23H.
What are the key properties of (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone?
(2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone has a molecular weight of 577.80 g/mol, XLogP of 4.50, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibromo-4,5-dihydroxyphenyl)-(2,6-dibromo-3,4,5-trihydroxyphenyl)methanone is sourced from PubChem (CID 140926207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).