4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one

C9H8Br4O2 — CID 10205288

IUPAC4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one
SMILESCCCC(Br)C1=C(Br)C(=C(Br)Br)OC1=O
InChIInChI=1S/C9H8Br4O2/c1-2-3-4(10)5-6(11)7(8(12)13)15-9(5)14/h4H,2-3H2,1H3
InChIKeyWPLAIYQYVLYZRW-UHFFFAOYSA-N
MW467.78 g/mol
LogP4.71
Rot. Bonds3

About 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one

4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one (PubChem CID 10205288) has the molecular formula C9H8Br4O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one.

Molecular Properties

Compound Name4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one
PubChem CID10205288
Molecular FormulaC9H8Br4O2
Molecular Weight467.78 g/mol
Exact Mass463.73
IUPAC Name4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one
SMILESCCCC(Br)C1=C(Br)C(=C(Br)Br)OC1=O
InChIInChI=1S/C9H8Br4O2/c1-2-3-4(10)5-6(11)7(8(12)13)15-9(5)14/h4H,2-3H2,1H3
InChIKeyWPLAIYQYVLYZRW-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 54.71
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 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one?
The IUPAC name of 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one (CID 10205288) is 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one.
What is the SMILES notation for 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one?
The canonical SMILES for 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one is CCCC(Br)C1=C(Br)C(=C(Br)Br)OC1=O.
What is the InChIKey of 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one?
The InChIKey is WPLAIYQYVLYZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br4O2/c1-2-3-4(10)5-6(11)7(8(12)13)15-9(5)14/h4H,2-3H2,1H3.
What are the key properties of 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one?
4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one has a molecular weight of 467.78 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-bromobutyl)-5-(dibromomethylidene)furan-2-one is sourced from PubChem (CID 10205288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).