2-bromo-1-(furan-2-yl)ethanone

C6H5BrO2 — CID 2795076

IUPAC2-bromo-1-(furan-2-yl)ethanone
SMILESO=C(CBr)c1ccco1
InChIInChI=1S/C6H5BrO2/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
InChIKeyUIALGUXSAGHRLD-UHFFFAOYSA-N
MW189.01 g/mol
LogP1.86
Rot. Bonds2

About 2-bromo-1-(furan-2-yl)ethanone

2-bromo-1-(furan-2-yl)ethanone (PubChem CID 2795076) has the molecular formula C6H5BrO2 and a molecular weight of 189.01 g/mol. Its IUPAC name is 2-bromo-1-(furan-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(furan-2-yl)ethanone
PubChem CID2795076
Molecular FormulaC6H5BrO2
Molecular Weight189.01 g/mol
Exact Mass187.95
IUPAC Name2-bromo-1-(furan-2-yl)ethanone
SMILESO=C(CBr)c1ccco1
InChIInChI=1S/C6H5BrO2/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
InChIKeyUIALGUXSAGHRLD-UHFFFAOYSA-N
XLogP1.86
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(furan-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(furan-2-yl)ethanone (CID 2795076) is 2-bromo-1-(furan-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(furan-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(furan-2-yl)ethanone is O=C(CBr)c1ccco1.
What is the InChIKey of 2-bromo-1-(furan-2-yl)ethanone?
The InChIKey is UIALGUXSAGHRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2.
What are the key properties of 2-bromo-1-(furan-2-yl)ethanone?
2-bromo-1-(furan-2-yl)ethanone has a molecular weight of 189.01 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(furan-2-yl)ethanone is sourced from PubChem (CID 2795076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).