3-benzyl-4-(bromomethyl)furan-2,5-dione

C12H9BrO3 — CID 11254515

IUPAC3-benzyl-4-(bromomethyl)furan-2,5-dione
SMILESO=C1OC(=O)C(Cc2ccccc2)=C1CBr
InChIInChI=1S/C12H9BrO3/c13-7-10-9(11(14)16-12(10)15)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyKOXLOFYGXMNXPR-UHFFFAOYSA-N
MW281.10 g/mol
LogP2.00
Rot. Bonds3

About 3-benzyl-4-(bromomethyl)furan-2,5-dione

3-benzyl-4-(bromomethyl)furan-2,5-dione (PubChem CID 11254515) has the molecular formula C12H9BrO3 and a molecular weight of 281.10 g/mol. Its IUPAC name is 3-benzyl-4-(bromomethyl)furan-2,5-dione.

Molecular Properties

Compound Name3-benzyl-4-(bromomethyl)furan-2,5-dione
PubChem CID11254515
Molecular FormulaC12H9BrO3
Molecular Weight281.10 g/mol
Exact Mass279.97
IUPAC Name3-benzyl-4-(bromomethyl)furan-2,5-dione
SMILESO=C1OC(=O)C(Cc2ccccc2)=C1CBr
InChIInChI=1S/C12H9BrO3/c13-7-10-9(11(14)16-12(10)15)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyKOXLOFYGXMNXPR-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

phenyl(113C)methylbenzene
CID 11194569
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1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
(2R)-4-benzyl-3-[(2R)-4-benzyl-2-methyl-5-oxo-2H-furan-3-yl]-2-methyl-2H-furan-5-one
CID 11280265
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CID 11206449
benzylbenzene;ethane;methanamine
CID 54117827
2-benzyl-5-(bromomethyl)-1,3,4-oxadiazole
CID 89104418
potassium;benzylbenzene;hydride
CID 173011788
bromomethylbenzene;pyrrole-2,5-dione
CID 175314529
1,1'-biphenyl;bromomethylbenzene
CID 18398670
benzylbenzene;ethane;methoxymethane
CID 159187560

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(bromomethyl)furan-2,5-dione?
The IUPAC name of 3-benzyl-4-(bromomethyl)furan-2,5-dione (CID 11254515) is 3-benzyl-4-(bromomethyl)furan-2,5-dione.
What is the SMILES notation for 3-benzyl-4-(bromomethyl)furan-2,5-dione?
The canonical SMILES for 3-benzyl-4-(bromomethyl)furan-2,5-dione is O=C1OC(=O)C(Cc2ccccc2)=C1CBr.
What is the InChIKey of 3-benzyl-4-(bromomethyl)furan-2,5-dione?
The InChIKey is KOXLOFYGXMNXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3/c13-7-10-9(11(14)16-12(10)15)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 3-benzyl-4-(bromomethyl)furan-2,5-dione?
3-benzyl-4-(bromomethyl)furan-2,5-dione has a molecular weight of 281.10 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(bromomethyl)furan-2,5-dione is sourced from PubChem (CID 11254515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).