2-(1-bromoethyl)-2-methylfuran-3-one

C7H9BrO2 — CID 14226253

IUPAC2-(1-bromoethyl)-2-methylfuran-3-one
SMILESCC(Br)C1(C)OC=CC1=O
InChIInChI=1S/C7H9BrO2/c1-5(8)7(2)6(9)3-4-10-7/h3-5H,1-2H3
InChIKeyDNUSVWAEQLNTIR-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.64
Rot. Bonds1

About 2-(1-bromoethyl)-2-methylfuran-3-one

2-(1-bromoethyl)-2-methylfuran-3-one (PubChem CID 14226253) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is 2-(1-bromoethyl)-2-methylfuran-3-one.

Molecular Properties

Compound Name2-(1-bromoethyl)-2-methylfuran-3-one
PubChem CID14226253
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name2-(1-bromoethyl)-2-methylfuran-3-one
SMILESCC(Br)C1(C)OC=CC1=O
InChIInChI=1S/C7H9BrO2/c1-5(8)7(2)6(9)3-4-10-7/h3-5H,1-2H3
InChIKeyDNUSVWAEQLNTIR-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 2-(1-bromoethyl)-2-methylfuran-3-one?
The IUPAC name of 2-(1-bromoethyl)-2-methylfuran-3-one (CID 14226253) is 2-(1-bromoethyl)-2-methylfuran-3-one.
What is the SMILES notation for 2-(1-bromoethyl)-2-methylfuran-3-one?
The canonical SMILES for 2-(1-bromoethyl)-2-methylfuran-3-one is CC(Br)C1(C)OC=CC1=O.
What is the InChIKey of 2-(1-bromoethyl)-2-methylfuran-3-one?
The InChIKey is DNUSVWAEQLNTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-5(8)7(2)6(9)3-4-10-7/h3-5H,1-2H3.
What are the key properties of 2-(1-bromoethyl)-2-methylfuran-3-one?
2-(1-bromoethyl)-2-methylfuran-3-one has a molecular weight of 205.05 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-2-methylfuran-3-one is sourced from PubChem (CID 14226253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).