3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one

C9H9Br3O2 — CID 9865120

IUPAC3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one
SMILESCCCC(C1=CC(=C(Br)Br)OC1=O)Br
InChIInChI=1S/C9H9Br3O2/c1-2-3-6(10)5-4-7(8(11)12)14-9(5)13/h4,6H,2-3H2,1H3
InChIKeyDXWCWMWYAGBYFX-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.90
Rot. Bonds3

About 3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one

3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one (PubChem CID 9865120) has the molecular formula C9H9Br3O2 and a molecular weight of 388.88 g/mol. Its IUPAC name is 3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one.

Molecular Properties

Compound Name3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one
PubChem CID9865120
Molecular FormulaC9H9Br3O2
Molecular Weight388.88 g/mol
Exact Mass387.81
IUPAC Name3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one
SMILESCCCC(C1=CC(=C(Br)Br)OC1=O)Br
InChIInChI=1S/C9H9Br3O2/c1-2-3-6(10)5-4-7(8(11)12)14-9(5)13/h4,6H,2-3H2,1H3
InChIKeyDXWCWMWYAGBYFX-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity303

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.90
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-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one?
The IUPAC name of 3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one (CID 9865120) is 3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one.
What is the SMILES notation for 3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one?
The canonical SMILES for 3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one is CCCC(C1=CC(=C(Br)Br)OC1=O)Br.
What is the InChIKey of 3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one?
The InChIKey is DXWCWMWYAGBYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br3O2/c1-2-3-6(10)5-4-7(8(11)12)14-9(5)13/h4,6H,2-3H2,1H3.
What are the key properties of 3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one?
3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one has a molecular weight of 388.88 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one is sourced from PubChem (CID 9865120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).