2-(bromomethyl)-2-methylfuran-3-one

C6H7BrO2 — CID 14226249

IUPAC2-(bromomethyl)-2-methylfuran-3-one
SMILESCC1(CBr)OC=CC1=O
InChIInChI=1S/C6H7BrO2/c1-6(4-7)5(8)2-3-9-6/h2-3H,4H2,1H3
InChIKeyPWSIABDBMDBDND-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.25
Rot. Bonds1

About 2-(bromomethyl)-2-methylfuran-3-one

2-(bromomethyl)-2-methylfuran-3-one (PubChem CID 14226249) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 2-(bromomethyl)-2-methylfuran-3-one.

Molecular Properties

Compound Name2-(bromomethyl)-2-methylfuran-3-one
PubChem CID14226249
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name2-(bromomethyl)-2-methylfuran-3-one
SMILESCC1(CBr)OC=CC1=O
InChIInChI=1S/C6H7BrO2/c1-6(4-7)5(8)2-3-9-6/h2-3H,4H2,1H3
InChIKeyPWSIABDBMDBDND-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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-(bromomethyl)-2-methylfuran-3-one?
The IUPAC name of 2-(bromomethyl)-2-methylfuran-3-one (CID 14226249) is 2-(bromomethyl)-2-methylfuran-3-one.
What is the SMILES notation for 2-(bromomethyl)-2-methylfuran-3-one?
The canonical SMILES for 2-(bromomethyl)-2-methylfuran-3-one is CC1(CBr)OC=CC1=O.
What is the InChIKey of 2-(bromomethyl)-2-methylfuran-3-one?
The InChIKey is PWSIABDBMDBDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c1-6(4-7)5(8)2-3-9-6/h2-3H,4H2,1H3.
What are the key properties of 2-(bromomethyl)-2-methylfuran-3-one?
2-(bromomethyl)-2-methylfuran-3-one has a molecular weight of 191.02 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-methylfuran-3-one is sourced from PubChem (CID 14226249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).