5-(bromomethyl)-5-methylfuran-2-one

C6H7BrO2 — CID 142103790

IUPAC5-(bromomethyl)-5-methylfuran-2-one
SMILESCC1(CBr)C=CC(=O)O1
InChIInChI=1S/C6H7BrO2/c1-6(4-7)3-2-5(8)9-6/h2-3H,4H2,1H3
InChIKeyUCOYLVVYLDQIFU-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.25
Rot. Bonds1

About 5-(bromomethyl)-5-methylfuran-2-one

5-(bromomethyl)-5-methylfuran-2-one (PubChem CID 142103790) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 5-(bromomethyl)-5-methylfuran-2-one.

Molecular Properties

Compound Name5-(bromomethyl)-5-methylfuran-2-one
PubChem CID142103790
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name5-(bromomethyl)-5-methylfuran-2-one
SMILESCC1(CBr)C=CC(=O)O1
InChIInChI=1S/C6H7BrO2/c1-6(4-7)3-2-5(8)9-6/h2-3H,4H2,1H3
InChIKeyUCOYLVVYLDQIFU-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 5-(bromomethyl)-5-methylfuran-2-one?
The IUPAC name of 5-(bromomethyl)-5-methylfuran-2-one (CID 142103790) is 5-(bromomethyl)-5-methylfuran-2-one.
What is the SMILES notation for 5-(bromomethyl)-5-methylfuran-2-one?
The canonical SMILES for 5-(bromomethyl)-5-methylfuran-2-one is CC1(CBr)C=CC(=O)O1.
What is the InChIKey of 5-(bromomethyl)-5-methylfuran-2-one?
The InChIKey is UCOYLVVYLDQIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c1-6(4-7)3-2-5(8)9-6/h2-3H,4H2,1H3.
What are the key properties of 5-(bromomethyl)-5-methylfuran-2-one?
5-(bromomethyl)-5-methylfuran-2-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 5-(bromomethyl)-5-methylfuran-2-one is sourced from PubChem (CID 142103790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).