Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate

C₁₀H₁₀BrIO₂ — CID 171025956

About Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate

Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate (PubChem CID 171025956) has the molecular formula C₁₀H₁₀BrIO₂ and a molecular weight of 369.00 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate.

Molecular Properties

• Compound Name: Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate
• PubChem CID: 171025956
• Molecular Formula: C₁₀H₁₀BrIO₂
• Molecular Weight: 369.00 g/mol
• Exact Mass: 367.89
• IUPAC Name: methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate
• SMILES: COC(=O)Cc1cc(C)c(I)c(Br)c1
• InChI: InChI=1S/C10H10BrIO2/c1-6-3-7(5-9(13)14-2)4-8(11)10(6)12/h3-4H,5H2,1-2H3
• InChIKey: HSODTZLNQCPRDB-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.00
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate?

The IUPAC name of Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate (CID 171025956) is methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate.

What is the SMILES notation for Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate?

The canonical SMILES for Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate is COC(=O)Cc1cc(C)c(I)c(Br)c1.

What is the InChIKey of Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate?

The InChIKey is HSODTZLNQCPRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrIO2/c1-6-3-7(5-9(13)14-2)4-8(11)10(6)12/h3-4H,5H2,1-2H3.

What are the key properties of Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate?

Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate has a molecular weight of 369.00 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(3-bromo-4-iodo-5-methylphenyl)acetate is sourced from PubChem (CID 171025956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171025956 — identifiers, structure, computed properties (public domain)

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