butane;3,5-dibromo-5-(bromomethyl)furan-2-one

C13H23Br3O2 — CID 142103791

IUPACbutane;3,5-dibromo-5-(bromomethyl)furan-2-one
SMILESCCCC.CCCC.O=C1OC(Br)(CBr)C=C1Br
InChIInChI=1S/C5H3Br3O2.2C4H10/c6-2-5(8)1-3(7)4(9)10-5;2*1-3-4-2/h1H,2H2;2*3-4H2,1-2H3
InChIKeyHAIVLXDMSQFHEK-UHFFFAOYSA-N
MW451.04 g/mol
LogP5.92
Rot. Bonds3

About butane;3,5-dibromo-5-(bromomethyl)furan-2-one

butane;3,5-dibromo-5-(bromomethyl)furan-2-one (PubChem CID 142103791) has the molecular formula C13H23Br3O2 and a molecular weight of 451.04 g/mol. Its IUPAC name is butane;3,5-dibromo-5-(bromomethyl)furan-2-one.

Molecular Properties

Compound Namebutane;3,5-dibromo-5-(bromomethyl)furan-2-one
PubChem CID142103791
Molecular FormulaC13H23Br3O2
Molecular Weight451.04 g/mol
Exact Mass447.92
IUPAC Namebutane;3,5-dibromo-5-(bromomethyl)furan-2-one
SMILESCCCC.CCCC.O=C1OC(Br)(CBr)C=C1Br
InChIInChI=1S/C5H3Br3O2.2C4H10/c6-2-5(8)1-3(7)4(9)10-5;2*1-3-4-2/h1H,2H2;2*3-4H2,1-2H3
InChIKeyHAIVLXDMSQFHEK-UHFFFAOYSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 55.92
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 butane;3,5-dibromo-5-(bromomethyl)furan-2-one?
The IUPAC name of butane;3,5-dibromo-5-(bromomethyl)furan-2-one (CID 142103791) is butane;3,5-dibromo-5-(bromomethyl)furan-2-one.
What is the SMILES notation for butane;3,5-dibromo-5-(bromomethyl)furan-2-one?
The canonical SMILES for butane;3,5-dibromo-5-(bromomethyl)furan-2-one is CCCC.CCCC.O=C1OC(Br)(CBr)C=C1Br.
What is the InChIKey of butane;3,5-dibromo-5-(bromomethyl)furan-2-one?
The InChIKey is HAIVLXDMSQFHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Br3O2.2C4H10/c6-2-5(8)1-3(7)4(9)10-5;2*1-3-4-2/h1H,2H2;2*3-4H2,1-2H3.
What are the key properties of butane;3,5-dibromo-5-(bromomethyl)furan-2-one?
butane;3,5-dibromo-5-(bromomethyl)furan-2-one has a molecular weight of 451.04 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3,5-dibromo-5-(bromomethyl)furan-2-one is sourced from PubChem (CID 142103791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).