ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate

C11H12BrIO2 — CID 171563647

IUPACethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C)c(Br)cc1I
InChIInChI=1S/C11H12BrIO2/c1-3-15-11(14)5-8-4-7(2)9(12)6-10(8)13/h4,6H,3,5H2,1-2H3
InChIKeyYZZSNHIGPUQNML-UHFFFAOYSA-N
MW383.02 g/mol
LogP3.47
Rot. Bonds3

About ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate

ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate (PubChem CID 171563647) has the molecular formula C11H12BrIO2 and a molecular weight of 383.02 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
PubChem CID171563647
Molecular FormulaC11H12BrIO2
Molecular Weight383.02 g/mol
Exact Mass381.91
IUPAC Nameethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C)c(Br)cc1I
InChIInChI=1S/C11H12BrIO2/c1-3-15-11(14)5-8-4-7(2)9(12)6-10(8)13/h4,6H,3,5H2,1-2H3
InChIKeyYZZSNHIGPUQNML-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.02
LogP ≤ 53.47
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

4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
CID 11358513
ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 162195256
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
ethyl 2-(2-bromo-4-iodophenyl)acetate
CID 131871493
(4-bromo-2-iodo-5-methylphenyl)methanamine
CID 171018926
ethyl 2-(6-bromo-5-methyl-1H-indol-3-yl)acetate
CID 137332505
ethyl 2-(5-amino-2-iodophenyl)acetate
CID 134638544
ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate
CID 134633432
ethyl 2-(4-bromo-5-formyl-2-methylphenyl)acetate
CID 171010282
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate?
The IUPAC name of ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate (CID 171563647) is ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate is CCOC(=O)Cc1cc(C)c(Br)cc1I.
What is the InChIKey of ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate?
The InChIKey is YZZSNHIGPUQNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIO2/c1-3-15-11(14)5-8-4-7(2)9(12)6-10(8)13/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate?
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate has a molecular weight of 383.02 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate is sourced from PubChem (CID 171563647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).