3-bromo-2-(ethoxymethyl)-2H-furan-5-one

C7H9BrO3 — CID 70640632

IUPAC3-bromo-2-(ethoxymethyl)-2H-furan-5-one
SMILESCCOCC1OC(=O)C=C1Br
InChIInChI=1S/C7H9BrO3/c1-2-10-4-6-5(8)3-7(9)11-6/h3,6H,2,4H2,1H3
InChIKeyQLEDBXYALIHSBL-UHFFFAOYSA-N
MW221.05 g/mol
LogP1.23
Rot. Bonds3

About 3-bromo-2-(ethoxymethyl)-2H-furan-5-one

3-bromo-2-(ethoxymethyl)-2H-furan-5-one (PubChem CID 70640632) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is 3-bromo-2-(ethoxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-bromo-2-(ethoxymethyl)-2H-furan-5-one
PubChem CID70640632
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Name3-bromo-2-(ethoxymethyl)-2H-furan-5-one
SMILESCCOCC1OC(=O)C=C1Br
InChIInChI=1S/C7H9BrO3/c1-2-10-4-6-5(8)3-7(9)11-6/h3,6H,2,4H2,1H3
InChIKeyQLEDBXYALIHSBL-UHFFFAOYSA-N
XLogP1.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(ethoxymethyl)-2H-furan-5-one?
The IUPAC name of 3-bromo-2-(ethoxymethyl)-2H-furan-5-one (CID 70640632) is 3-bromo-2-(ethoxymethyl)-2H-furan-5-one.
What is the SMILES notation for 3-bromo-2-(ethoxymethyl)-2H-furan-5-one?
The canonical SMILES for 3-bromo-2-(ethoxymethyl)-2H-furan-5-one is CCOCC1OC(=O)C=C1Br.
What is the InChIKey of 3-bromo-2-(ethoxymethyl)-2H-furan-5-one?
The InChIKey is QLEDBXYALIHSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-2-10-4-6-5(8)3-7(9)11-6/h3,6H,2,4H2,1H3.
What are the key properties of 3-bromo-2-(ethoxymethyl)-2H-furan-5-one?
3-bromo-2-(ethoxymethyl)-2H-furan-5-one has a molecular weight of 221.05 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(ethoxymethyl)-2H-furan-5-one is sourced from PubChem (CID 70640632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).