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

C11H9BrO3 — CID 142605224

IUPACmethyl 2-(4-bromo-2-ethynylphenoxy)acetate
SMILESC#Cc1cc(Br)ccc1OCC(=O)OC
InChIInChI=1S/C11H9BrO3/c1-3-8-6-9(12)4-5-10(8)15-7-11(13)14-2/h1,4-6H,7H2,2H3
InChIKeyKZPXXLWXDXPCCG-UHFFFAOYSA-N
MW269.09 g/mol
LogP1.98
Rot. Bonds3

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

methyl 2-(4-bromo-2-ethynylphenoxy)acetate (PubChem CID 142605224) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-ethynylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-ethynylphenoxy)acetate
PubChem CID142605224
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Namemethyl 2-(4-bromo-2-ethynylphenoxy)acetate
SMILESC#Cc1cc(Br)ccc1OCC(=O)OC
InChIInChI=1S/C11H9BrO3/c1-3-8-6-9(12)4-5-10(8)15-7-11(13)14-2/h1,4-6H,7H2,2H3
InChIKeyKZPXXLWXDXPCCG-UHFFFAOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-ethynylphenoxy)acetic acid
CID 138686811
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene
CID 162788176
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
methyl 2-(4-acetyl-2-bromophenoxy)acetate
CID 66868355
2-(4-bromo-2-cyanophenoxy)-N-propylacetamide
CID 80601766
5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
2-(4-bromo-2-cyanophenoxy)-N-(3-methoxypropyl)acetamide
CID 80601774

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-ethynylphenoxy)acetate?
The IUPAC name of methyl 2-(4-bromo-2-ethynylphenoxy)acetate (CID 142605224) is methyl 2-(4-bromo-2-ethynylphenoxy)acetate.
What is the SMILES notation for methyl 2-(4-bromo-2-ethynylphenoxy)acetate?
The canonical SMILES for methyl 2-(4-bromo-2-ethynylphenoxy)acetate is C#Cc1cc(Br)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-(4-bromo-2-ethynylphenoxy)acetate?
The InChIKey is KZPXXLWXDXPCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-3-8-6-9(12)4-5-10(8)15-7-11(13)14-2/h1,4-6H,7H2,2H3.
What are the key properties of methyl 2-(4-bromo-2-ethynylphenoxy)acetate?
methyl 2-(4-bromo-2-ethynylphenoxy)acetate has a molecular weight of 269.09 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-ethynylphenoxy)acetate is sourced from PubChem (CID 142605224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).