3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione

C6HCl3O2 — CID 15660708

IUPAC3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(Cl)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C6HCl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1H
InChIKeyVKLDSPFSVBLMNE-UHFFFAOYSA-N
MW211.43 g/mol
LogP1.95
Rot. Bonds

About 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione

3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione (PubChem CID 15660708) has the molecular formula C6HCl3O2 and a molecular weight of 211.43 g/mol. Its IUPAC name is 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione
PubChem CID15660708
Molecular FormulaC6HCl3O2
Molecular Weight211.43 g/mol
Exact Mass209.90
IUPAC Name3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=C(Cl)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C6HCl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1H
InChIKeyVKLDSPFSVBLMNE-UHFFFAOYSA-N
XLogP1.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

o-Chloranil
CID 73252
4,5-Dichlorocyclohexa-3,5-diene-1,2-dione
CID 87538
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
2,3,4,6,6-Pentachlor-2,4-cyclohexadienon
CID 13501460
2,4,6-Trichlorocyclohexadienone
CID 67085825
Tetrachlorocyclohexadienone
CID 67861093
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 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione (CID 15660708) is 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione is O=C1C=C(Cl)C(Cl)=C(Cl)C1=O.
What is the InChIKey of 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione?
The InChIKey is VKLDSPFSVBLMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl3O2/c7-2-1-3(10)6(11)5(9)4(2)8/h1H.
What are the key properties of 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione?
3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione has a molecular weight of 211.43 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichlorocyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 15660708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).