3-bromo-5-ethoxy-5-methylfuran-2-one

C7H9BrO3 — CID 10608987

IUPAC3-bromo-5-ethoxy-5-methylfuran-2-one
SMILESCCOC1(C)C=C(Br)C(=O)O1
InChIInChI=1S/C7H9BrO3/c1-3-10-7(2)4-5(8)6(9)11-7/h4H,3H2,1-2H3
InChIKeyLYRVDYYAEMOATN-UHFFFAOYSA-N
MW221.05 g/mol
LogP1.57
Rot. Bonds2

About 3-bromo-5-ethoxy-5-methylfuran-2-one

3-bromo-5-ethoxy-5-methylfuran-2-one (PubChem CID 10608987) has the molecular formula C7H9BrO3 and a molecular weight of 221.05 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-bromo-5-ethoxy-5-methylfuran-2-one
PubChem CID10608987
Molecular FormulaC7H9BrO3
Molecular Weight221.05 g/mol
Exact Mass219.97
IUPAC Name3-bromo-5-ethoxy-5-methylfuran-2-one
SMILESCCOC1(C)C=C(Br)C(=O)O1
InChIInChI=1S/C7H9BrO3/c1-3-10-7(2)4-5(8)6(9)11-7/h4H,3H2,1-2H3
InChIKeyLYRVDYYAEMOATN-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-5-methylfuran-2-one?
The IUPAC name of 3-bromo-5-ethoxy-5-methylfuran-2-one (CID 10608987) is 3-bromo-5-ethoxy-5-methylfuran-2-one.
What is the SMILES notation for 3-bromo-5-ethoxy-5-methylfuran-2-one?
The canonical SMILES for 3-bromo-5-ethoxy-5-methylfuran-2-one is CCOC1(C)C=C(Br)C(=O)O1.
What is the InChIKey of 3-bromo-5-ethoxy-5-methylfuran-2-one?
The InChIKey is LYRVDYYAEMOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO3/c1-3-10-7(2)4-5(8)6(9)11-7/h4H,3H2,1-2H3.
What are the key properties of 3-bromo-5-ethoxy-5-methylfuran-2-one?
3-bromo-5-ethoxy-5-methylfuran-2-one has a molecular weight of 221.05 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-5-methylfuran-2-one is sourced from PubChem (CID 10608987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).