4,5,6-trichloro-1,3-benzodioxol-2-one

C7HCl3O3 — CID 140635250

IUPAC4,5,6-trichloro-1,3-benzodioxol-2-one
SMILESO=c1oc2cc(Cl)c(Cl)c(Cl)c2o1
InChIInChI=1S/C7HCl3O3/c8-2-1-3-6(5(10)4(2)9)13-7(11)12-3/h1H
InChIKeyLJCZKIMQFNOZMC-UHFFFAOYSA-N
MW239.44 g/mol
LogP3.35
Rot. Bonds

About 4,5,6-trichloro-1,3-benzodioxol-2-one

4,5,6-trichloro-1,3-benzodioxol-2-one (PubChem CID 140635250) has the molecular formula C7HCl3O3 and a molecular weight of 239.44 g/mol. Its IUPAC name is 4,5,6-trichloro-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name4,5,6-trichloro-1,3-benzodioxol-2-one
PubChem CID140635250
Molecular FormulaC7HCl3O3
Molecular Weight239.44 g/mol
Exact Mass237.90
IUPAC Name4,5,6-trichloro-1,3-benzodioxol-2-one
SMILESO=c1oc2cc(Cl)c(Cl)c(Cl)c2o1
InChIInChI=1S/C7HCl3O3/c8-2-1-3-6(5(10)4(2)9)13-7(11)12-3/h1H
InChIKeyLJCZKIMQFNOZMC-UHFFFAOYSA-N
XLogP3.35
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloro-1,3-benzodioxol-2-one?
The IUPAC name of 4,5,6-trichloro-1,3-benzodioxol-2-one (CID 140635250) is 4,5,6-trichloro-1,3-benzodioxol-2-one.
What is the SMILES notation for 4,5,6-trichloro-1,3-benzodioxol-2-one?
The canonical SMILES for 4,5,6-trichloro-1,3-benzodioxol-2-one is O=c1oc2cc(Cl)c(Cl)c(Cl)c2o1.
What is the InChIKey of 4,5,6-trichloro-1,3-benzodioxol-2-one?
The InChIKey is LJCZKIMQFNOZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl3O3/c8-2-1-3-6(5(10)4(2)9)13-7(11)12-3/h1H.
What are the key properties of 4,5,6-trichloro-1,3-benzodioxol-2-one?
4,5,6-trichloro-1,3-benzodioxol-2-one has a molecular weight of 239.44 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-1,3-benzodioxol-2-one is sourced from PubChem (CID 140635250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).