1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone

C12H11BrO2 — CID 121014941

IUPAC1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone
SMILESCC(=O)c1cc2oc(C)c(C)c2cc1Br
InChIInChI=1S/C12H11BrO2/c1-6-8(3)15-12-5-10(7(2)14)11(13)4-9(6)12/h4-5H,1-3H3
InChIKeyCRSWSKHAUYXNKF-UHFFFAOYSA-N
MW267.12 g/mol
LogP4.01
Rot. Bonds1

About 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone

1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone (PubChem CID 121014941) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone
PubChem CID121014941
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone
SMILESCC(=O)c1cc2oc(C)c(C)c2cc1Br
InChIInChI=1S/C12H11BrO2/c1-6-8(3)15-12-5-10(7(2)14)11(13)4-9(6)12/h4-5H,1-3H3
InChIKeyCRSWSKHAUYXNKF-UHFFFAOYSA-N
XLogP4.01
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone?
The IUPAC name of 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone (CID 121014941) is 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone?
The canonical SMILES for 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone is CC(=O)c1cc2oc(C)c(C)c2cc1Br.
What is the InChIKey of 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone?
The InChIKey is CRSWSKHAUYXNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-6-8(3)15-12-5-10(7(2)14)11(13)4-9(6)12/h4-5H,1-3H3.
What are the key properties of 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone?
1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone has a molecular weight of 267.12 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dimethyl-1-benzofuran-6-yl)ethanone is sourced from PubChem (CID 121014941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).