(3-bromo-2,6-dimethoxyphenyl) acetate

C10H11BrO4 — CID 91102883

IUPAC(3-bromo-2,6-dimethoxyphenyl) acetate
SMILESCOc1ccc(Br)c(OC)c1OC(C)=O
InChIInChI=1S/C10H11BrO4/c1-6(12)15-10-8(13-2)5-4-7(11)9(10)14-3/h4-5H,1-3H3
InChIKeySJTPYXHVYBMXGX-UHFFFAOYSA-N
MW275.10 g/mol
LogP2.39
Rot. Bonds3

About (3-bromo-2,6-dimethoxyphenyl) acetate

(3-bromo-2,6-dimethoxyphenyl) acetate (PubChem CID 91102883) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is (3-bromo-2,6-dimethoxyphenyl) acetate.

Molecular Properties

Compound Name(3-bromo-2,6-dimethoxyphenyl) acetate
PubChem CID91102883
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name(3-bromo-2,6-dimethoxyphenyl) acetate
SMILESCOc1ccc(Br)c(OC)c1OC(C)=O
InChIInChI=1S/C10H11BrO4/c1-6(12)15-10-8(13-2)5-4-7(11)9(10)14-3/h4-5H,1-3H3
InChIKeySJTPYXHVYBMXGX-UHFFFAOYSA-N
XLogP2.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2-formyl-6-methoxyphenyl) acetate
CID 10192904
(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
CID 22633147
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831
2-bromo-1-(3-bromo-2,6-dimethoxyphenyl)ethanone
CID 102137910
1,3-dibromo-2,4-dimethoxybenzene
CID 11645053
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(6-bromo-2-fluoro-3-methylphenyl) acetate
CID 130643220
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-dimethoxyphenyl) acetate?
The IUPAC name of (3-bromo-2,6-dimethoxyphenyl) acetate (CID 91102883) is (3-bromo-2,6-dimethoxyphenyl) acetate.
What is the SMILES notation for (3-bromo-2,6-dimethoxyphenyl) acetate?
The canonical SMILES for (3-bromo-2,6-dimethoxyphenyl) acetate is COc1ccc(Br)c(OC)c1OC(C)=O.
What is the InChIKey of (3-bromo-2,6-dimethoxyphenyl) acetate?
The InChIKey is SJTPYXHVYBMXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-6(12)15-10-8(13-2)5-4-7(11)9(10)14-3/h4-5H,1-3H3.
What are the key properties of (3-bromo-2,6-dimethoxyphenyl) acetate?
(3-bromo-2,6-dimethoxyphenyl) acetate has a molecular weight of 275.10 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-dimethoxyphenyl) acetate is sourced from PubChem (CID 91102883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).