5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole

C10H9BrO4 — CID 118640946

IUPAC5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole
SMILESBrc1ccc2c(c1C1OCCO1)OCO2
InChIInChI=1S/C10H9BrO4/c11-6-1-2-7-9(15-5-14-7)8(6)10-12-3-4-13-10/h1-2,10H,3-5H2
InChIKeyMBYUBNGREYTTOZ-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.22
Rot. Bonds1

About 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole

5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole (PubChem CID 118640946) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole
PubChem CID118640946
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole
SMILESBrc1ccc2c(c1C1OCCO1)OCO2
InChIInChI=1S/C10H9BrO4/c11-6-1-2-7-9(15-5-14-7)8(6)10-12-3-4-13-10/h1-2,10H,3-5H2
InChIKeyMBYUBNGREYTTOZ-UHFFFAOYSA-N
XLogP2.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole?
The IUPAC name of 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole (CID 118640946) is 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole?
The canonical SMILES for 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole is Brc1ccc2c(c1C1OCCO1)OCO2.
What is the InChIKey of 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole?
The InChIKey is MBYUBNGREYTTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c11-6-1-2-7-9(15-5-14-7)8(6)10-12-3-4-13-10/h1-2,10H,3-5H2.
What are the key properties of 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole?
5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole has a molecular weight of 273.08 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1,3-dioxolan-2-yl)-1,3-benzodioxole is sourced from PubChem (CID 118640946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).