4-bromo-2-iodo-5-methoxybenzoic acid

C8H6BrIO3 — CID 131589494

IUPAC4-bromo-2-iodo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(I)cc1Br
InChIInChI=1S/C8H6BrIO3/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,1H3,(H,11,12)
InChIKeyZLXDAQOLEMWUJO-UHFFFAOYSA-N
MW356.94 g/mol
LogP2.76
Rot. Bonds2

About 4-bromo-2-iodo-5-methoxybenzoic acid

4-bromo-2-iodo-5-methoxybenzoic acid (PubChem CID 131589494) has the molecular formula C8H6BrIO3 and a molecular weight of 356.94 g/mol. Its IUPAC name is 4-bromo-2-iodo-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-bromo-2-iodo-5-methoxybenzoic acid
PubChem CID131589494
Molecular FormulaC8H6BrIO3
Molecular Weight356.94 g/mol
Exact Mass355.85
IUPAC Name4-bromo-2-iodo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(I)cc1Br
InChIInChI=1S/C8H6BrIO3/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,1H3,(H,11,12)
InChIKeyZLXDAQOLEMWUJO-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.94
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-2-iodo-5-methoxybenzoic acid
CID 70657830
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
CID 114896173
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
2,4,5-triiodobenzoic acid
CID 4693340
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
4-bromo-5-methoxy-2-methylbenzoyl chloride
CID 171004599
4-bromo-5-methoxy-2-methylbenzamide
CID 168987253
5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid
CID 67529429
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
1-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoroethanone
CID 103513706

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-iodo-5-methoxybenzoic acid?
The IUPAC name of 4-bromo-2-iodo-5-methoxybenzoic acid (CID 131589494) is 4-bromo-2-iodo-5-methoxybenzoic acid.
What is the SMILES notation for 4-bromo-2-iodo-5-methoxybenzoic acid?
The canonical SMILES for 4-bromo-2-iodo-5-methoxybenzoic acid is COc1cc(C(=O)O)c(I)cc1Br.
What is the InChIKey of 4-bromo-2-iodo-5-methoxybenzoic acid?
The InChIKey is ZLXDAQOLEMWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIO3/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3H,1H3,(H,11,12).
What are the key properties of 4-bromo-2-iodo-5-methoxybenzoic acid?
4-bromo-2-iodo-5-methoxybenzoic acid has a molecular weight of 356.94 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-iodo-5-methoxybenzoic acid is sourced from PubChem (CID 131589494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).