bis(3-bromo-4,5-dihydroxyphenyl)methanone

C13H8Br2O5 — CID 52948935

IUPACbis(3-bromo-4,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C13H8Br2O5/c14-7-1-5(3-9(16)12(7)19)11(18)6-2-8(15)13(20)10(17)4-6/h1-4,16-17,19-20H
InChIKeyQWGGKBRLOGNRAY-UHFFFAOYSA-N
MW404.01 g/mol
LogP3.27
Rot. Bonds2

About bis(3-bromo-4,5-dihydroxyphenyl)methanone

bis(3-bromo-4,5-dihydroxyphenyl)methanone (PubChem CID 52948935) has the molecular formula C13H8Br2O5 and a molecular weight of 404.01 g/mol. Its IUPAC name is bis(3-bromo-4,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Namebis(3-bromo-4,5-dihydroxyphenyl)methanone
PubChem CID52948935
Molecular FormulaC13H8Br2O5
Molecular Weight404.01 g/mol
Exact Mass401.87
IUPAC Namebis(3-bromo-4,5-dihydroxyphenyl)methanone
SMILESO=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C13H8Br2O5/c14-7-1-5(3-9(16)12(7)19)11(18)6-2-8(15)13(20)10(17)4-6/h1-4,16-17,19-20H
InChIKeyQWGGKBRLOGNRAY-UHFFFAOYSA-N
XLogP3.27
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.01
LogP ≤ 53.27
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 bis(3-bromo-4,5-dihydroxyphenyl)methanone?
The IUPAC name of bis(3-bromo-4,5-dihydroxyphenyl)methanone (CID 52948935) is bis(3-bromo-4,5-dihydroxyphenyl)methanone.
What is the SMILES notation for bis(3-bromo-4,5-dihydroxyphenyl)methanone?
The canonical SMILES for bis(3-bromo-4,5-dihydroxyphenyl)methanone is O=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1.
What is the InChIKey of bis(3-bromo-4,5-dihydroxyphenyl)methanone?
The InChIKey is QWGGKBRLOGNRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2O5/c14-7-1-5(3-9(16)12(7)19)11(18)6-2-8(15)13(20)10(17)4-6/h1-4,16-17,19-20H.
What are the key properties of bis(3-bromo-4,5-dihydroxyphenyl)methanone?
bis(3-bromo-4,5-dihydroxyphenyl)methanone has a molecular weight of 404.01 g/mol, XLogP of 3.27, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromo-4,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 52948935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).