(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate

C11H11BrO3 — CID 176973230

IUPAC(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate
SMILESCC(=O)OC1COc2c(Br)cc(C)cc21
InChIInChI=1S/C11H11BrO3/c1-6-3-8-10(15-7(2)13)5-14-11(8)9(12)4-6/h3-4,10H,5H2,1-2H3
InChIKeyMGSJVGVUYIDWNH-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.75
Rot. Bonds1

About (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate

(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate (PubChem CID 176973230) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate.

Molecular Properties

Compound Name(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate
PubChem CID176973230
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate
SMILESCC(=O)OC1COc2c(Br)cc(C)cc21
InChIInChI=1S/C11H11BrO3/c1-6-3-8-10(15-7(2)13)5-14-11(8)9(12)4-6/h3-4,10H,5H2,1-2H3
InChIKeyMGSJVGVUYIDWNH-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate?
The IUPAC name of (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate (CID 176973230) is (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate.
What is the SMILES notation for (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate?
The canonical SMILES for (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate is CC(=O)OC1COc2c(Br)cc(C)cc21.
What is the InChIKey of (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate?
The InChIKey is MGSJVGVUYIDWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-6-3-8-10(15-7(2)13)5-14-11(8)9(12)4-6/h3-4,10H,5H2,1-2H3.
What are the key properties of (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate?
(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate has a molecular weight of 271.11 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate is sourced from PubChem (CID 176973230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).