5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one

C8H4BrIO3 — CID 163259517

IUPAC5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one
SMILESO=C1OC(O)c2c1ccc(Br)c2I
InChIInChI=1S/C8H4BrIO3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2,8,12H
InChIKeyMYLCLRZWSDUFEP-UHFFFAOYSA-N
MW354.93 g/mol
LogP2.21
Rot. Bonds

About 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one

5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one (PubChem CID 163259517) has the molecular formula C8H4BrIO3 and a molecular weight of 354.93 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one
PubChem CID163259517
Molecular FormulaC8H4BrIO3
Molecular Weight354.93 g/mol
Exact Mass353.84
IUPAC Name5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one
SMILESO=C1OC(O)c2c1ccc(Br)c2I
InChIInChI=1S/C8H4BrIO3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2,8,12H
InChIKeyMYLCLRZWSDUFEP-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxyisobenzofuran-1(3H)-one
CID 3804259
6-Bromo-1,3-dihydro-2-benzofuran-1-one
CID 262235
5-Bromophthalide
CID 603144
4-Bromophthalic anhydride
CID 66590
6-Bromo-3-ethyl-1,3-dihydro-2-benzofuran-1-one
CID 14365710
3-butyl-6-bromo-1(3H)-isobenzofuranone
CID 46205390
3,6-Dibromoisobenzofuran-1(3H)-one
CID 21423029
5-bromo-3-butyl-3H-2-benzofuran-1-one
CID 46205069
4-Bromo-2-benzofuran-1[3H]-one
CID 11593715
5-Bromo-2-(methoxycarbonyl)benzoic acid
CID 23076841
5-Bromo-4-fluoro-1,3-dihydro-2-benzofuran-1-one
CID 66644038
1(3H)-Isobenzofuranone, 6-bromo-3-methyl-
CID 487779

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one?
The IUPAC name of 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one (CID 163259517) is 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one?
The canonical SMILES for 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one is O=C1OC(O)c2c1ccc(Br)c2I.
What is the InChIKey of 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one?
The InChIKey is MYLCLRZWSDUFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrIO3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2,8,12H.
What are the key properties of 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one?
5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one has a molecular weight of 354.93 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-4-iodo-3H-2-benzofuran-1-one is sourced from PubChem (CID 163259517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).