1-(2-benzofuran-1-yl)-2-bromoethanone

C10H7BrO2 — CID 57234086

IUPAC1-(2-benzofuran-1-yl)-2-bromoethanone
SMILESO=C(CBr)c1occ2ccccc12
InChIInChI=1S/C10H7BrO2/c11-5-9(12)10-8-4-2-1-3-7(8)6-13-10/h1-4,6H,5H2
InChIKeyCISTZBSMDUZTRR-UHFFFAOYSA-N
MW239.07 g/mol
LogP3.01
Rot. Bonds2

About 1-(2-benzofuran-1-yl)-2-bromoethanone

1-(2-benzofuran-1-yl)-2-bromoethanone (PubChem CID 57234086) has the molecular formula C10H7BrO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is 1-(2-benzofuran-1-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(2-benzofuran-1-yl)-2-bromoethanone
PubChem CID57234086
Molecular FormulaC10H7BrO2
Molecular Weight239.07 g/mol
Exact Mass237.96
IUPAC Name1-(2-benzofuran-1-yl)-2-bromoethanone
SMILESO=C(CBr)c1occ2ccccc12
InChIInChI=1S/C10H7BrO2/c11-5-9(12)10-8-4-2-1-3-7(8)6-13-10/h1-4,6H,5H2
InChIKeyCISTZBSMDUZTRR-UHFFFAOYSA-N
XLogP3.01
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-benzofuran-1-yl)-2-bromoethanone 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-(2-benzofuran-1-yl)-2-bromoethanone?
The IUPAC name of 1-(2-benzofuran-1-yl)-2-bromoethanone (CID 57234086) is 1-(2-benzofuran-1-yl)-2-bromoethanone.
What is the SMILES notation for 1-(2-benzofuran-1-yl)-2-bromoethanone?
The canonical SMILES for 1-(2-benzofuran-1-yl)-2-bromoethanone is O=C(CBr)c1occ2ccccc12.
What is the InChIKey of 1-(2-benzofuran-1-yl)-2-bromoethanone?
The InChIKey is CISTZBSMDUZTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c11-5-9(12)10-8-4-2-1-3-7(8)6-13-10/h1-4,6H,5H2.
What are the key properties of 1-(2-benzofuran-1-yl)-2-bromoethanone?
1-(2-benzofuran-1-yl)-2-bromoethanone has a molecular weight of 239.07 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzofuran-1-yl)-2-bromoethanone is sourced from PubChem (CID 57234086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).