5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol

C14H9BrO5 — CID 118731478

IUPAC5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol
SMILESOc1cc(-c2cc3cc(Br)cc(O)c3o2)cc(O)c1O
InChIInChI=1S/C14H9BrO5/c15-8-1-7-4-12(20-14(7)11(18)5-8)6-2-9(16)13(19)10(17)3-6/h1-5,16-19H
InChIKeyWNGDQFSJLAIFTI-UHFFFAOYSA-N
MW337.13 g/mol
LogP3.68
Rot. Bonds1

About 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol

5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol (PubChem CID 118731478) has the molecular formula C14H9BrO5 and a molecular weight of 337.13 g/mol. Its IUPAC name is 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol
PubChem CID118731478
Molecular FormulaC14H9BrO5
Molecular Weight337.13 g/mol
Exact Mass335.96
IUPAC Name5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol
SMILESOc1cc(-c2cc3cc(Br)cc(O)c3o2)cc(O)c1O
InChIInChI=1S/C14H9BrO5/c15-8-1-7-4-12(20-14(7)11(18)5-8)6-2-9(16)13(19)10(17)3-6/h1-5,16-19H
InChIKeyWNGDQFSJLAIFTI-UHFFFAOYSA-N
XLogP3.68
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 53.68
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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Related Compounds

CID 178939
CID 178939
CID 5319887
CID 5319887
CID 10265236
CID 10265236
CID 3358971
CID 3358971
CID 159238
CID 159238
CID 10286022
CID 10286022
CID 10286352
CID 10286352
CID 10215290
CID 10215290
CID 159239
CID 159239
CID 10424294
CID 10424294
CID 90703276
CID 90703276
CID 52952471
CID 52952471

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol?
The IUPAC name of 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol (CID 118731478) is 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol?
The canonical SMILES for 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol is Oc1cc(-c2cc3cc(Br)cc(O)c3o2)cc(O)c1O.
What is the InChIKey of 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol?
The InChIKey is WNGDQFSJLAIFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO5/c15-8-1-7-4-12(20-14(7)11(18)5-8)6-2-9(16)13(19)10(17)3-6/h1-5,16-19H.
What are the key properties of 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol?
5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol has a molecular weight of 337.13 g/mol, XLogP of 3.68, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2,3-triol is sourced from PubChem (CID 118731478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).