2,4,6-trichlorocyclohexa-2,4-dien-1-one

C6H3Cl3O — CID 67085825

IUPAC2,4,6-trichlorocyclohexa-2,4-dien-1-one
SMILESO=C1C(Cl)=CC(Cl)=CC1Cl
InChIInChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,4H
InChIKeyRDAIOCIPSFOYKE-UHFFFAOYSA-N
MW197.45 g/mol
LogP2.42
Rot. Bonds

About 2,4,6-trichlorocyclohexa-2,4-dien-1-one

2,4,6-trichlorocyclohexa-2,4-dien-1-one (PubChem CID 67085825) has the molecular formula C6H3Cl3O and a molecular weight of 197.45 g/mol. Its IUPAC name is 2,4,6-trichlorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4,6-trichlorocyclohexa-2,4-dien-1-one
PubChem CID67085825
Molecular FormulaC6H3Cl3O
Molecular Weight197.45 g/mol
Exact Mass195.92
IUPAC Name2,4,6-trichlorocyclohexa-2,4-dien-1-one
SMILESO=C1C(Cl)=CC(Cl)=CC1Cl
InChIInChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,4H
InChIKeyRDAIOCIPSFOYKE-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

o-Benzoquinone, 3-chloro-
CID 92592
3,5-Cyclohexadiene-1,2-dione, 3,5-dichloro-
CID 146693
2,4,6,6-Tetrachlor-2,4-cyclohexadienon
CID 13501459
3,4,5-Trichlorocyclohexa-3,5-diene-1,2-dione
CID 15660708
Chlorocyclohexadienone
CID 18950222
2,6-Dichlorobenzenone
CID 21619474
6-Chlorocyclohexa-2,4-dien-1-one
CID 67322600
o x o-Dichlorobenzene
CID 67658522
Trichlorocyclo-hexadienone
CID 129718554
3,4,6-Trichloro-o-benzoquinone
CID 146752
3,5-Cyclohexadiene-1,2-dione, 3,4-dichloro-
CID 153833
3,5-Cyclohexadiene-1,2-dione, 3,6-dichloro-
CID 153834

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichlorocyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4,6-trichlorocyclohexa-2,4-dien-1-one (CID 67085825) is 2,4,6-trichlorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4,6-trichlorocyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4,6-trichlorocyclohexa-2,4-dien-1-one is O=C1C(Cl)=CC(Cl)=CC1Cl.
What is the InChIKey of 2,4,6-trichlorocyclohexa-2,4-dien-1-one?
The InChIKey is RDAIOCIPSFOYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,4H.
What are the key properties of 2,4,6-trichlorocyclohexa-2,4-dien-1-one?
2,4,6-trichlorocyclohexa-2,4-dien-1-one has a molecular weight of 197.45 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichlorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67085825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).