(2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone

C13H9BrO4 — CID 91937728

IUPAC(2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1)c1ccc(O)cc1Br
InChIInChI=1S/C13H9BrO4/c14-10-6-8(15)2-3-9(10)13(18)7-1-4-11(16)12(17)5-7/h1-6,15-17H
InChIKeyUAWWXQLOFBKULI-UHFFFAOYSA-N
MW309.12 g/mol
LogP2.80
Rot. Bonds2

About (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone

(2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone (PubChem CID 91937728) has the molecular formula C13H9BrO4 and a molecular weight of 309.12 g/mol. Its IUPAC name is (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone
PubChem CID91937728
Molecular FormulaC13H9BrO4
Molecular Weight309.12 g/mol
Exact Mass307.97
IUPAC Name(2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)c(O)c1)c1ccc(O)cc1Br
InChIInChI=1S/C13H9BrO4/c14-10-6-8(15)2-3-9(10)13(18)7-1-4-11(16)12(17)5-7/h1-6,15-17H
InChIKeyUAWWXQLOFBKULI-UHFFFAOYSA-N
XLogP2.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.80
H-Bond Donors ≤ 53
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 (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone?
The IUPAC name of (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone (CID 91937728) is (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone?
The canonical SMILES for (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone is O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1Br.
What is the InChIKey of (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone?
The InChIKey is UAWWXQLOFBKULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO4/c14-10-6-8(15)2-3-9(10)13(18)7-1-4-11(16)12(17)5-7/h1-6,15-17H.
What are the key properties of (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone?
(2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone has a molecular weight of 309.12 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-hydroxyphenyl)-(3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 91937728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).