2-(3-bromo-2-methylphenyl)-1,3-dioxole

C10H9BrO2 — CID 21298610

IUPAC2-(3-bromo-2-methylphenyl)-1,3-dioxole
SMILESCc1c(Br)cccc1C1OC=CO1
InChIInChI=1S/C10H9BrO2/c1-7-8(3-2-4-9(7)11)10-12-5-6-13-10/h2-6,10H,1H3
InChIKeyPXMKOJDXBDGBKL-UHFFFAOYSA-N
MW241.08 g/mol
LogP3.27
Rot. Bonds1

About 2-(3-bromo-2-methylphenyl)-1,3-dioxole

2-(3-bromo-2-methylphenyl)-1,3-dioxole (PubChem CID 21298610) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-1,3-dioxole.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-1,3-dioxole
PubChem CID21298610
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name2-(3-bromo-2-methylphenyl)-1,3-dioxole
SMILESCc1c(Br)cccc1C1OC=CO1
InChIInChI=1S/C10H9BrO2/c1-7-8(3-2-4-9(7)11)10-12-5-6-13-10/h2-6,10H,1H3
InChIKeyPXMKOJDXBDGBKL-UHFFFAOYSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylphenyl)-1,3-dioxole?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-1,3-dioxole (CID 21298610) is 2-(3-bromo-2-methylphenyl)-1,3-dioxole.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-1,3-dioxole?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-1,3-dioxole is Cc1c(Br)cccc1C1OC=CO1.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-1,3-dioxole?
The InChIKey is PXMKOJDXBDGBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-7-8(3-2-4-9(7)11)10-12-5-6-13-10/h2-6,10H,1H3.
What are the key properties of 2-(3-bromo-2-methylphenyl)-1,3-dioxole?
2-(3-bromo-2-methylphenyl)-1,3-dioxole has a molecular weight of 241.08 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylphenyl)-1,3-dioxole is sourced from PubChem (CID 21298610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).