3-(2-bromoethyl)-3H-furan-2-one

C6H7BrO2 — CID 67325470

IUPAC3-(2-bromoethyl)-3H-furan-2-one
SMILESO=C1OC=CC1CCBr
InChIInChI=1S/C6H7BrO2/c7-3-1-5-2-4-9-6(5)8/h2,4-5H,1,3H2
InChIKeyXLXSILMVFFPCSJ-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.46
Rot. Bonds2

About 3-(2-bromoethyl)-3H-furan-2-one

3-(2-bromoethyl)-3H-furan-2-one (PubChem CID 67325470) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 3-(2-bromoethyl)-3H-furan-2-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-3H-furan-2-one
PubChem CID67325470
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name3-(2-bromoethyl)-3H-furan-2-one
SMILESO=C1OC=CC1CCBr
InChIInChI=1S/C6H7BrO2/c7-3-1-5-2-4-9-6(5)8/h2,4-5H,1,3H2
InChIKeyXLXSILMVFFPCSJ-UHFFFAOYSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.46
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 3-(2-bromoethyl)-3H-furan-2-one?
The IUPAC name of 3-(2-bromoethyl)-3H-furan-2-one (CID 67325470) is 3-(2-bromoethyl)-3H-furan-2-one.
What is the SMILES notation for 3-(2-bromoethyl)-3H-furan-2-one?
The canonical SMILES for 3-(2-bromoethyl)-3H-furan-2-one is O=C1OC=CC1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-3H-furan-2-one?
The InChIKey is XLXSILMVFFPCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c7-3-1-5-2-4-9-6(5)8/h2,4-5H,1,3H2.
What are the key properties of 3-(2-bromoethyl)-3H-furan-2-one?
3-(2-bromoethyl)-3H-furan-2-one has a molecular weight of 191.02 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-3H-furan-2-one is sourced from PubChem (CID 67325470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).