methyl 5-bromo-2-hydroxy-3-iodobenzoate

C8H6BrIO3 — CID 3613951

IUPACmethyl 5-bromo-2-hydroxy-3-iodobenzoate
SMILESCOC(=O)c1cc(Br)cc(I)c1O
InChIInChI=1S/C8H6BrIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
InChIKeyVSSVFOUMITYFEN-UHFFFAOYSA-N
MW356.94 g/mol
LogP2.55
Rot. Bonds1

About methyl 5-bromo-2-hydroxy-3-iodobenzoate

methyl 5-bromo-2-hydroxy-3-iodobenzoate (PubChem CID 3613951) has the molecular formula C8H6BrIO3 and a molecular weight of 356.94 g/mol. Its IUPAC name is methyl 5-bromo-2-hydroxy-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-hydroxy-3-iodobenzoate
PubChem CID3613951
Molecular FormulaC8H6BrIO3
Molecular Weight356.94 g/mol
Exact Mass355.85
IUPAC Namemethyl 5-bromo-2-hydroxy-3-iodobenzoate
SMILESCOC(=O)c1cc(Br)cc(I)c1O
InChIInChI=1S/C8H6BrIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
InChIKeyVSSVFOUMITYFEN-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.94
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-hydroxy-3-iodobenzoate 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

methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482
1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one
CID 86079871
methyl 3-amino-5-bromo-2-iodobenzoate
CID 63022282
methyl 5-bromo-2-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzoate
CID 167727351
methyl 5-bromo-2-iodopyridine-3-carboxylate
CID 133062005
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892
methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate
CID 168891078
methyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877184
methyl 6-bromo-2-iodo-1H-indene-4-carboxylate
CID 146828345
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-hydroxy-3-iodobenzoate?
The IUPAC name of methyl 5-bromo-2-hydroxy-3-iodobenzoate (CID 3613951) is methyl 5-bromo-2-hydroxy-3-iodobenzoate.
What is the SMILES notation for methyl 5-bromo-2-hydroxy-3-iodobenzoate?
The canonical SMILES for methyl 5-bromo-2-hydroxy-3-iodobenzoate is COC(=O)c1cc(Br)cc(I)c1O.
What is the InChIKey of methyl 5-bromo-2-hydroxy-3-iodobenzoate?
The InChIKey is VSSVFOUMITYFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3.
What are the key properties of methyl 5-bromo-2-hydroxy-3-iodobenzoate?
methyl 5-bromo-2-hydroxy-3-iodobenzoate has a molecular weight of 356.94 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-hydroxy-3-iodobenzoate is sourced from PubChem (CID 3613951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).