methyl 2-(4-bromo-2-iodophenyl)acetate

C9H8BrIO2 — CID 86241402

IUPACmethyl 2-(4-bromo-2-iodophenyl)acetate
SMILESCOC(=O)Cc1ccc(Br)cc1I
InChIInChI=1S/C9H8BrIO2/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5H,4H2,1H3
InChIKeyIFJFTXNNXWJBMR-UHFFFAOYSA-N
MW354.97 g/mol
LogP2.77
Rot. Bonds2

About methyl 2-(4-bromo-2-iodophenyl)acetate

methyl 2-(4-bromo-2-iodophenyl)acetate (PubChem CID 86241402) has the molecular formula C9H8BrIO2 and a molecular weight of 354.97 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-iodophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-iodophenyl)acetate
PubChem CID86241402
Molecular FormulaC9H8BrIO2
Molecular Weight354.97 g/mol
Exact Mass353.88
IUPAC Namemethyl 2-(4-bromo-2-iodophenyl)acetate
SMILESCOC(=O)Cc1ccc(Br)cc1I
InChIInChI=1S/C9H8BrIO2/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5H,4H2,1H3
InChIKeyIFJFTXNNXWJBMR-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-acetyl-2-iodophenyl)acetate
CID 121231892
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium
CID 140906476
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
methyl 2-(3-bromo-2-chloro-4-iodophenyl)acetate
CID 171027522
methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
CID 134635199
methyl 2-(2-bromo-3-iodo-4-methylphenyl)acetate
CID 171026161
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
CID 134634152
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate
CID 165461365

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-iodophenyl)acetate?
The IUPAC name of methyl 2-(4-bromo-2-iodophenyl)acetate (CID 86241402) is methyl 2-(4-bromo-2-iodophenyl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-2-iodophenyl)acetate?
The canonical SMILES for methyl 2-(4-bromo-2-iodophenyl)acetate is COC(=O)Cc1ccc(Br)cc1I.
What is the InChIKey of methyl 2-(4-bromo-2-iodophenyl)acetate?
The InChIKey is IFJFTXNNXWJBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO2/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-(4-bromo-2-iodophenyl)acetate?
methyl 2-(4-bromo-2-iodophenyl)acetate has a molecular weight of 354.97 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-iodophenyl)acetate is sourced from PubChem (CID 86241402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).