4-bromo-2-ethyl-2H-furan-5-one

C6H7BrO2 — CID 12647644

IUPAC4-bromo-2-ethyl-2H-furan-5-one
SMILESCCC1C=C(Br)C(=O)O1
InChIInChI=1S/C6H7BrO2/c1-2-4-3-5(7)6(8)9-4/h3-4H,2H2,1H3
InChIKeyKCGSSVQARQZECQ-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.60
Rot. Bonds1

About 4-bromo-2-ethyl-2H-furan-5-one

4-bromo-2-ethyl-2H-furan-5-one (PubChem CID 12647644) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 4-bromo-2-ethyl-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-2-ethyl-2H-furan-5-one
PubChem CID12647644
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name4-bromo-2-ethyl-2H-furan-5-one
SMILESCCC1C=C(Br)C(=O)O1
InChIInChI=1S/C6H7BrO2/c1-2-4-3-5(7)6(8)9-4/h3-4H,2H2,1H3
InChIKeyKCGSSVQARQZECQ-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-2H-furan-5-one?
The IUPAC name of 4-bromo-2-ethyl-2H-furan-5-one (CID 12647644) is 4-bromo-2-ethyl-2H-furan-5-one.
What is the SMILES notation for 4-bromo-2-ethyl-2H-furan-5-one?
The canonical SMILES for 4-bromo-2-ethyl-2H-furan-5-one is CCC1C=C(Br)C(=O)O1.
What is the InChIKey of 4-bromo-2-ethyl-2H-furan-5-one?
The InChIKey is KCGSSVQARQZECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c1-2-4-3-5(7)6(8)9-4/h3-4H,2H2,1H3.
What are the key properties of 4-bromo-2-ethyl-2H-furan-5-one?
4-bromo-2-ethyl-2H-furan-5-one has a molecular weight of 191.02 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-2H-furan-5-one is sourced from PubChem (CID 12647644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).