3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one

C15H10Br2O2 — CID 3700351

IUPAC3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one
SMILESO=C1OC(Br)(C(Br)c2ccccc2)c2ccccc21
InChIInChI=1S/C15H10Br2O2/c16-13(10-6-2-1-3-7-10)15(17)12-9-5-4-8-11(12)14(18)19-15/h1-9,13H
InChIKeyCQSCVJFNAOEPKT-UHFFFAOYSA-N
MW382.05 g/mol
LogP4.54
Rot. Bonds2

About 3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one

3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one (PubChem CID 3700351) has the molecular formula C15H10Br2O2 and a molecular weight of 382.05 g/mol. Its IUPAC name is 3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one
PubChem CID3700351
Molecular FormulaC15H10Br2O2
Molecular Weight382.05 g/mol
Exact Mass379.90
IUPAC Name3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one
SMILESO=C1OC(Br)(C(Br)c2ccccc2)c2ccccc21
InChIInChI=1S/C15H10Br2O2/c16-13(10-6-2-1-3-7-10)15(17)12-9-5-4-8-11(12)14(18)19-15/h1-9,13H
InChIKeyCQSCVJFNAOEPKT-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 54.54
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-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one?
The IUPAC name of 3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one (CID 3700351) is 3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one?
The canonical SMILES for 3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one is O=C1OC(Br)(C(Br)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one?
The InChIKey is CQSCVJFNAOEPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2O2/c16-13(10-6-2-1-3-7-10)15(17)12-9-5-4-8-11(12)14(18)19-15/h1-9,13H.
What are the key properties of 3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one?
3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one has a molecular weight of 382.05 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-[bromo(phenyl)methyl]-2-benzofuran-1-one is sourced from PubChem (CID 3700351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).