2-(4-bromo-2-iodo-3-methylphenyl)acetic acid

C9H8BrIO2 — CID 171000935

IUPAC2-(4-bromo-2-iodo-3-methylphenyl)acetic acid
SMILESCc1c(Br)ccc(CC(=O)O)c1I
InChIInChI=1S/C9H8BrIO2/c1-5-7(10)3-2-6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyKPSKWZWXPXBABW-UHFFFAOYSA-N
MW354.97 g/mol
LogP2.99
Rot. Bonds2

About 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid

2-(4-bromo-2-iodo-3-methylphenyl)acetic acid (PubChem CID 171000935) has the molecular formula C9H8BrIO2 and a molecular weight of 354.97 g/mol. Its IUPAC name is 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-iodo-3-methylphenyl)acetic acid
PubChem CID171000935
Molecular FormulaC9H8BrIO2
Molecular Weight354.97 g/mol
Exact Mass353.88
IUPAC Name2-(4-bromo-2-iodo-3-methylphenyl)acetic acid
SMILESCc1c(Br)ccc(CC(=O)O)c1I
InChIInChI=1S/C9H8BrIO2/c1-5-7(10)3-2-6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyKPSKWZWXPXBABW-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 52.99
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-(6-bromo-2,3-dimethylphenyl)acetic acid
CID 84703622
4-bromo-2-iodo-3-methylbenzamide
CID 171033351
2-(3-bromo-4-hydroxy-2-methylphenyl)acetic acid
CID 84802752
2-(6-bromo-2-fluoro-3-iodophenyl)acetic acid
CID 131621169
2-(2,4,5-tribromophenyl)acetic acid
CID 119010967
2-(3-bromo-5-fluoro-2-iodophenyl)acetic acid
CID 131621164
2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)acetic acid
CID 83901744
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
2-(3-bromo-2-fluoro-4-iodophenyl)acetic acid
CID 171001427
2-amino-1-(4-bromo-2,3-dimethylphenyl)ethanone
CID 84801502
2-(4-chloro-2,3-dimethylphenyl)acetic acid
CID 66771246

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid?
The IUPAC name of 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid (CID 171000935) is 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid?
The canonical SMILES for 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid is Cc1c(Br)ccc(CC(=O)O)c1I.
What is the InChIKey of 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid?
The InChIKey is KPSKWZWXPXBABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO2/c1-5-7(10)3-2-6(9(5)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid?
2-(4-bromo-2-iodo-3-methylphenyl)acetic acid has a molecular weight of 354.97 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-iodo-3-methylphenyl)acetic acid is sourced from PubChem (CID 171000935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).