4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol

C14H9BrO4 — CID 118731484

IUPAC4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2cc3cc(Br)cc(O)c3o2)cc1O
InChIInChI=1S/C14H9BrO4/c15-9-3-8-5-13(19-14(8)12(18)6-9)7-1-2-10(16)11(17)4-7/h1-6,16-18H
InChIKeyLXVYGGMNBMCKMV-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.98
Rot. Bonds1

About 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol

4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol (PubChem CID 118731484) has the molecular formula C14H9BrO4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol
PubChem CID118731484
Molecular FormulaC14H9BrO4
Molecular Weight321.13 g/mol
Exact Mass319.97
IUPAC Name4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2cc3cc(Br)cc(O)c3o2)cc1O
InChIInChI=1S/C14H9BrO4/c15-9-3-8-5-13(19-14(8)12(18)6-9)7-1-2-10(16)11(17)4-7/h1-6,16-18H
InChIKeyLXVYGGMNBMCKMV-UHFFFAOYSA-N
XLogP3.98
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 53.98
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 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol (CID 118731484) is 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol is Oc1ccc(-c2cc3cc(Br)cc(O)c3o2)cc1O.
What is the InChIKey of 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol?
The InChIKey is LXVYGGMNBMCKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO4/c15-9-3-8-5-13(19-14(8)12(18)6-9)7-1-2-10(16)11(17)4-7/h1-6,16-18H.
What are the key properties of 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol?
4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol has a molecular weight of 321.13 g/mol, XLogP of 3.98, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-7-hydroxy-1-benzofuran-2-yl)benzene-1,2-diol is sourced from PubChem (CID 118731484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).