1,3-benzodioxole

C7H6O2 — CID 9229

IUPAC1,3-benzodioxole
SMILESc1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChIKeyFTNJQNQLEGKTGD-UHFFFAOYSA-N
MW122.12 g/mol
LogP1.42
Rot. Bonds

About 1,3-benzodioxole

1,3-benzodioxole (PubChem CID 9229) has the molecular formula C7H6O2 and a molecular weight of 122.12 g/mol. Its IUPAC name is 1,3-benzodioxole.

Molecular Properties

Compound Name1,3-benzodioxole
PubChem CID9229
Molecular FormulaC7H6O2
Molecular Weight122.12 g/mol
Exact Mass122.04
IUPAC Name1,3-benzodioxole
SMILESc1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
InChIKeyFTNJQNQLEGKTGD-UHFFFAOYSA-N
XLogP1.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole?
The IUPAC name of 1,3-benzodioxole (CID 9229) is 1,3-benzodioxole.
What is the SMILES notation for 1,3-benzodioxole?
The canonical SMILES for 1,3-benzodioxole is c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole?
The InChIKey is FTNJQNQLEGKTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2.
What are the key properties of 1,3-benzodioxole?
1,3-benzodioxole has a molecular weight of 122.12 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole is sourced from PubChem (CID 9229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).