2-(3-bromo-4-chlorophenyl)-1,3-dioxole

C9H6BrClO2 — CID 141077817

IUPAC2-(3-bromo-4-chlorophenyl)-1,3-dioxole
SMILESClc1ccc(C2OC=CO2)cc1Br
InChIInChI=1S/C9H6BrClO2/c10-7-5-6(1-2-8(7)11)9-12-3-4-13-9/h1-5,9H
InChIKeyGILFVPXIJAPMCU-UHFFFAOYSA-N
MW261.50 g/mol
LogP3.62
Rot. Bonds1

About 2-(3-bromo-4-chlorophenyl)-1,3-dioxole

2-(3-bromo-4-chlorophenyl)-1,3-dioxole (PubChem CID 141077817) has the molecular formula C9H6BrClO2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-1,3-dioxole.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-1,3-dioxole
PubChem CID141077817
Molecular FormulaC9H6BrClO2
Molecular Weight261.50 g/mol
Exact Mass259.92
IUPAC Name2-(3-bromo-4-chlorophenyl)-1,3-dioxole
SMILESClc1ccc(C2OC=CO2)cc1Br
InChIInChI=1S/C9H6BrClO2/c10-7-5-6(1-2-8(7)11)9-12-3-4-13-9/h1-5,9H
InChIKeyGILFVPXIJAPMCU-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-1,3-dioxole?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-1,3-dioxole (CID 141077817) is 2-(3-bromo-4-chlorophenyl)-1,3-dioxole.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-1,3-dioxole?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-1,3-dioxole is Clc1ccc(C2OC=CO2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-1,3-dioxole?
The InChIKey is GILFVPXIJAPMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2/c10-7-5-6(1-2-8(7)11)9-12-3-4-13-9/h1-5,9H.
What are the key properties of 2-(3-bromo-4-chlorophenyl)-1,3-dioxole?
2-(3-bromo-4-chlorophenyl)-1,3-dioxole has a molecular weight of 261.50 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-1,3-dioxole is sourced from PubChem (CID 141077817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).