2,2-dibromo-1-(4-bromophenyl)ethanone

C8H5Br3O — CID 25776

IUPAC2,2-dibromo-1-(4-bromophenyl)ethanone
SMILESO=C(c1ccc(Br)cc1)C(Br)Br
InChIInChI=1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H
InChIKeyKFTUNOVZJWIKFX-UHFFFAOYSA-N
MW356.84 g/mol
LogP3.75
Rot. Bonds2

About 2,2-dibromo-1-(4-bromophenyl)ethanone

2,2-dibromo-1-(4-bromophenyl)ethanone (PubChem CID 25776) has the molecular formula C8H5Br3O and a molecular weight of 356.84 g/mol. Its IUPAC name is 2,2-dibromo-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2,2-dibromo-1-(4-bromophenyl)ethanone
PubChem CID25776
Molecular FormulaC8H5Br3O
Molecular Weight356.84 g/mol
Exact Mass353.79
IUPAC Name2,2-dibromo-1-(4-bromophenyl)ethanone
SMILESO=C(c1ccc(Br)cc1)C(Br)Br
InChIInChI=1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H
InChIKeyKFTUNOVZJWIKFX-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2-dibromo-1-(4-bromophenyl)ethanone?
The IUPAC name of 2,2-dibromo-1-(4-bromophenyl)ethanone (CID 25776) is 2,2-dibromo-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2,2-dibromo-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2,2-dibromo-1-(4-bromophenyl)ethanone is O=C(c1ccc(Br)cc1)C(Br)Br.
What is the InChIKey of 2,2-dibromo-1-(4-bromophenyl)ethanone?
The InChIKey is KFTUNOVZJWIKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H.
What are the key properties of 2,2-dibromo-1-(4-bromophenyl)ethanone?
2,2-dibromo-1-(4-bromophenyl)ethanone has a molecular weight of 356.84 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 25776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).