3-(bromomethyl)-4-ethyl-2H-furan-5-one

C7H9BrO2 — CID 45094783

IUPAC3-(bromomethyl)-4-ethyl-2H-furan-5-one
SMILESCCC1=C(CBr)COC1=O
InChIInChI=1S/C7H9BrO2/c1-2-6-5(3-8)4-10-7(6)9/h2-4H2,1H3
InChIKeySWORCBOWBJLFPI-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.64
Rot. Bonds2

About 3-(bromomethyl)-4-ethyl-2H-furan-5-one

3-(bromomethyl)-4-ethyl-2H-furan-5-one (PubChem CID 45094783) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-2H-furan-5-one
PubChem CID45094783
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name3-(bromomethyl)-4-ethyl-2H-furan-5-one
SMILESCCC1=C(CBr)COC1=O
InChIInChI=1S/C7H9BrO2/c1-2-6-5(3-8)4-10-7(6)9/h2-4H2,1H3
InChIKeySWORCBOWBJLFPI-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.64
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-(bromomethyl)-4-ethyl-2H-furan-5-one?
The IUPAC name of 3-(bromomethyl)-4-ethyl-2H-furan-5-one (CID 45094783) is 3-(bromomethyl)-4-ethyl-2H-furan-5-one.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-2H-furan-5-one?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-2H-furan-5-one is CCC1=C(CBr)COC1=O.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-2H-furan-5-one?
The InChIKey is SWORCBOWBJLFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-2-6-5(3-8)4-10-7(6)9/h2-4H2,1H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-2H-furan-5-one?
3-(bromomethyl)-4-ethyl-2H-furan-5-one has a molecular weight of 205.05 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-2H-furan-5-one is sourced from PubChem (CID 45094783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).