2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone

C8H3Cl5O — CID 14554

IUPAC2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone
SMILESO=C(c1cc(Cl)c(Cl)cc1Cl)C(Cl)Cl
InChIInChI=1S/C8H3Cl5O/c9-4-2-6(11)5(10)1-3(4)7(14)8(12)13/h1-2,8H
InChIKeyWKJXVVFAALGBOH-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.63
Rot. Bonds2

About 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone

2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone (PubChem CID 14554) has the molecular formula C8H3Cl5O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone
PubChem CID14554
Molecular FormulaC8H3Cl5O
Molecular Weight292.38 g/mol
Exact Mass289.86
IUPAC Name2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone
SMILESO=C(c1cc(Cl)c(Cl)cc1Cl)C(Cl)Cl
InChIInChI=1S/C8H3Cl5O/c9-4-2-6(11)5(10)1-3(4)7(14)8(12)13/h1-2,8H
InChIKeyWKJXVVFAALGBOH-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone?
The IUPAC name of 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone (CID 14554) is 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone is O=C(c1cc(Cl)c(Cl)cc1Cl)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone?
The InChIKey is WKJXVVFAALGBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl5O/c9-4-2-6(11)5(10)1-3(4)7(14)8(12)13/h1-2,8H.
What are the key properties of 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone?
2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone has a molecular weight of 292.38 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(2,4,5-trichlorophenyl)ethanone is sourced from PubChem (CID 14554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).