2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde

C11H6Cl6O3 — CID 23332922

IUPAC2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C11H6Cl6O3/c12-10(13,14)8-6-3-5(4-18)1-2-7(6)19-9(20-8)11(15,16)17/h1-4,8-9H
InChIKeyOCRFDWNCDVEBCT-UHFFFAOYSA-N
MW398.88 g/mol
LogP5.02
Rot. Bonds1

About 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde

2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde (PubChem CID 23332922) has the molecular formula C11H6Cl6O3 and a molecular weight of 398.88 g/mol. Its IUPAC name is 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde.

Molecular Properties

Compound Name2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde
PubChem CID23332922
Molecular FormulaC11H6Cl6O3
Molecular Weight398.88 g/mol
Exact Mass395.84
IUPAC Name2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C11H6Cl6O3/c12-10(13,14)8-6-3-5(4-18)1-2-7(6)19-9(20-8)11(15,16)17/h1-4,8-9H
InChIKeyOCRFDWNCDVEBCT-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.88
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde?
The IUPAC name of 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde (CID 23332922) is 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde.
What is the SMILES notation for 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde?
The canonical SMILES for 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde is O=Cc1ccc2c(c1)C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O2.
What is the InChIKey of 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde?
The InChIKey is OCRFDWNCDVEBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl6O3/c12-10(13,14)8-6-3-5(4-18)1-2-7(6)19-9(20-8)11(15,16)17/h1-4,8-9H.
What are the key properties of 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde?
2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde has a molecular weight of 398.88 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carbaldehyde is sourced from PubChem (CID 23332922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).