3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one

C6H4Br4O2 — CID 22287782

IUPAC3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one
SMILESCC1=C(Br)C(=O)OC1(Br)C(Br)Br
InChIInChI=1S/C6H4Br4O2/c1-2-3(7)4(11)12-6(2,10)5(8)9/h5H,1H3
InChIKeyXXBLOSNZFMXICJ-UHFFFAOYSA-N
MW427.71 g/mol
LogP3.42
Rot. Bonds1

About 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one

3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one (PubChem CID 22287782) has the molecular formula C6H4Br4O2 and a molecular weight of 427.71 g/mol. Its IUPAC name is 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one.

Molecular Properties

Compound Name3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one
PubChem CID22287782
Molecular FormulaC6H4Br4O2
Molecular Weight427.71 g/mol
Exact Mass423.69
IUPAC Name3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one
SMILESCC1=C(Br)C(=O)OC1(Br)C(Br)Br
InChIInChI=1S/C6H4Br4O2/c1-2-3(7)4(11)12-6(2,10)5(8)9/h5H,1H3
InChIKeyXXBLOSNZFMXICJ-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one?
The IUPAC name of 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one (CID 22287782) is 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one.
What is the SMILES notation for 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one?
The canonical SMILES for 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one is CC1=C(Br)C(=O)OC1(Br)C(Br)Br.
What is the InChIKey of 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one?
The InChIKey is XXBLOSNZFMXICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br4O2/c1-2-3(7)4(11)12-6(2,10)5(8)9/h5H,1H3.
What are the key properties of 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one?
3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one has a molecular weight of 427.71 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-5-(dibromomethyl)-4-methylfuran-2-one is sourced from PubChem (CID 22287782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).