3-benzyl-3H-1,2-benzodioxole

C14H12O2 — CID 19926660

IUPAC3-benzyl-3H-1,2-benzodioxole
SMILESc1ccc(CC2OOc3ccccc32)cc1
InChIInChI=1S/C14H12O2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13(12)15-16-14/h1-9,14H,10H2
InChIKeyFJSLIXIFSQQYAJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.29
Rot. Bonds2

About 3-benzyl-3H-1,2-benzodioxole

3-benzyl-3H-1,2-benzodioxole (PubChem CID 19926660) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-benzyl-3H-1,2-benzodioxole.

Molecular Properties

Compound Name3-benzyl-3H-1,2-benzodioxole
PubChem CID19926660
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name3-benzyl-3H-1,2-benzodioxole
SMILESc1ccc(CC2OOc3ccccc32)cc1
InChIInChI=1S/C14H12O2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13(12)15-16-14/h1-9,14H,10H2
InChIKeyFJSLIXIFSQQYAJ-UHFFFAOYSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3H-1,2-benzodioxole?
The IUPAC name of 3-benzyl-3H-1,2-benzodioxole (CID 19926660) is 3-benzyl-3H-1,2-benzodioxole.
What is the SMILES notation for 3-benzyl-3H-1,2-benzodioxole?
The canonical SMILES for 3-benzyl-3H-1,2-benzodioxole is c1ccc(CC2OOc3ccccc32)cc1.
What is the InChIKey of 3-benzyl-3H-1,2-benzodioxole?
The InChIKey is FJSLIXIFSQQYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13(12)15-16-14/h1-9,14H,10H2.
What are the key properties of 3-benzyl-3H-1,2-benzodioxole?
3-benzyl-3H-1,2-benzodioxole has a molecular weight of 212.25 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3H-1,2-benzodioxole is sourced from PubChem (CID 19926660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).