2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole

C14H16O3 — CID 19378874

IUPAC2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole
SMILESc1ccc2c(c1)OC(OC1CC3CCC1C3)O2
InChIInChI=1S/C14H16O3/c1-2-4-12-11(3-1)15-14(16-12)17-13-8-9-5-6-10(13)7-9/h1-4,9-10,13-14H,5-8H2
InChIKeyZYVUZBAPTHGIBN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.95
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole

2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole (PubChem CID 19378874) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole
PubChem CID19378874
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole
SMILESc1ccc2c(c1)OC(OC1CC3CCC1C3)O2
InChIInChI=1S/C14H16O3/c1-2-4-12-11(3-1)15-14(16-12)17-13-8-9-5-6-10(13)7-9/h1-4,9-10,13-14H,5-8H2
InChIKeyZYVUZBAPTHGIBN-UHFFFAOYSA-N
XLogP2.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole (CID 19378874) is 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole is c1ccc2c(c1)OC(OC1CC3CCC1C3)O2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole?
The InChIKey is ZYVUZBAPTHGIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-4-12-11(3-1)15-14(16-12)17-13-8-9-5-6-10(13)7-9/h1-4,9-10,13-14H,5-8H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole?
2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole has a molecular weight of 232.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyloxy)-1,3-benzodioxole is sourced from PubChem (CID 19378874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).