3,4-dibromo-2-prop-2-enyl-2H-furan-5-one

C7H6Br2O2 — CID 10423864

IUPAC3,4-dibromo-2-prop-2-enyl-2H-furan-5-one
SMILESC=CCC1OC(=O)C(Br)=C1Br
InChIInChI=1S/C7H6Br2O2/c1-2-3-4-5(8)6(9)7(10)11-4/h2,4H,1,3H2
InChIKeyPCEKBBYUCHFJIU-UHFFFAOYSA-N
MW281.93 g/mol
LogP2.49
Rot. Bonds2

About 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one

3,4-dibromo-2-prop-2-enyl-2H-furan-5-one (PubChem CID 10423864) has the molecular formula C7H6Br2O2 and a molecular weight of 281.93 g/mol. Its IUPAC name is 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dibromo-2-prop-2-enyl-2H-furan-5-one
PubChem CID10423864
Molecular FormulaC7H6Br2O2
Molecular Weight281.93 g/mol
Exact Mass279.87
IUPAC Name3,4-dibromo-2-prop-2-enyl-2H-furan-5-one
SMILESC=CCC1OC(=O)C(Br)=C1Br
InChIInChI=1S/C7H6Br2O2/c1-2-3-4-5(8)6(9)7(10)11-4/h2,4H,1,3H2
InChIKeyPCEKBBYUCHFJIU-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.93
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one?
The IUPAC name of 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one (CID 10423864) is 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one.
What is the SMILES notation for 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one?
The canonical SMILES for 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one is C=CCC1OC(=O)C(Br)=C1Br.
What is the InChIKey of 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one?
The InChIKey is PCEKBBYUCHFJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2O2/c1-2-3-4-5(8)6(9)7(10)11-4/h2,4H,1,3H2.
What are the key properties of 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one?
3,4-dibromo-2-prop-2-enyl-2H-furan-5-one has a molecular weight of 281.93 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-prop-2-enyl-2H-furan-5-one is sourced from PubChem (CID 10423864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).