2-bromo-3-iodo-6-methylbenzoic acid

C8H6BrIO2 — CID 131271867

IUPAC2-bromo-3-iodo-6-methylbenzoic acid
SMILESCc1ccc(I)c(Br)c1C(=O)O
InChIInChI=1S/C8H6BrIO2/c1-4-2-3-5(10)7(9)6(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyWYZLMOBXISMRHJ-UHFFFAOYSA-N
MW340.94 g/mol
LogP3.06
Rot. Bonds1

About 2-bromo-3-iodo-6-methylbenzoic acid

2-bromo-3-iodo-6-methylbenzoic acid (PubChem CID 131271867) has the molecular formula C8H6BrIO2 and a molecular weight of 340.94 g/mol. Its IUPAC name is 2-bromo-3-iodo-6-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-iodo-6-methylbenzoic acid
PubChem CID131271867
Molecular FormulaC8H6BrIO2
Molecular Weight340.94 g/mol
Exact Mass339.86
IUPAC Name2-bromo-3-iodo-6-methylbenzoic acid
SMILESCc1ccc(I)c(Br)c1C(=O)O
InChIInChI=1S/C8H6BrIO2/c1-4-2-3-5(10)7(9)6(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyWYZLMOBXISMRHJ-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.94
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-iodo-6-methylbenzamide
CID 171033336
2-bromo-3-cyano-6-methylbenzoic acid
CID 119006332
2-bromo-6-hydroxy-3-methylbenzoic acid
CID 84794088
2-bromo-1-(2-bromo-6-iodo-3-methylphenyl)ethanone
CID 171033506
1-(2-bromo-6-hydroxy-3-iodophenyl)ethanone
CID 131384005
2-bromo-3-chloro-6-iodobenzoic acid
CID 131588144
2-amino-6-bromo-3-methylbenzoic acid
CID 43629002
2-amino-6-bromo-3-iodobenzoic acid
CID 177369050
3-bromo-1,2-diiodo-4-methylbenzene
CID 164606306
3-(hydroxymethyl)-2,6-dimethylbenzoic acid
CID 58543757
3-fluoro-6-iodo-2-methylbenzoic acid
CID 71149386
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-iodo-6-methylbenzoic acid?
The IUPAC name of 2-bromo-3-iodo-6-methylbenzoic acid (CID 131271867) is 2-bromo-3-iodo-6-methylbenzoic acid.
What is the SMILES notation for 2-bromo-3-iodo-6-methylbenzoic acid?
The canonical SMILES for 2-bromo-3-iodo-6-methylbenzoic acid is Cc1ccc(I)c(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-3-iodo-6-methylbenzoic acid?
The InChIKey is WYZLMOBXISMRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIO2/c1-4-2-3-5(10)7(9)6(4)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2-bromo-3-iodo-6-methylbenzoic acid?
2-bromo-3-iodo-6-methylbenzoic acid has a molecular weight of 340.94 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-iodo-6-methylbenzoic acid is sourced from PubChem (CID 131271867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).