(4-bromo-2,6-dimethylphenyl) 2-methoxyacetate

C11H13BrO3 — CID 734124

IUPAC(4-bromo-2,6-dimethylphenyl) 2-methoxyacetate
SMILESCOCC(=O)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C11H13BrO3/c1-7-4-9(12)5-8(2)11(7)15-10(13)6-14-3/h4-5H,6H2,1-3H3
InChIKeyPGVICAJXGBPSEM-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.62
Rot. Bonds3

About (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate

(4-bromo-2,6-dimethylphenyl) 2-methoxyacetate (PubChem CID 734124) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 2-methoxyacetate
PubChem CID734124
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name(4-bromo-2,6-dimethylphenyl) 2-methoxyacetate
SMILESCOCC(=O)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C11H13BrO3/c1-7-4-9(12)5-8(2)11(7)15-10(13)6-14-3/h4-5H,6H2,1-3H3
InChIKeyPGVICAJXGBPSEM-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate (CID 734124) is (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate is COCC(=O)Oc1c(C)cc(Br)cc1C.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate?
The InChIKey is PGVICAJXGBPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7-4-9(12)5-8(2)11(7)15-10(13)6-14-3/h4-5H,6H2,1-3H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate?
(4-bromo-2,6-dimethylphenyl) 2-methoxyacetate has a molecular weight of 273.13 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 2-methoxyacetate is sourced from PubChem (CID 734124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).