3-(1,3-benzodioxol-5-yloxy)benzonitrile

C14H9NO3 — CID 66843549

IUPAC3-(1,3-benzodioxol-5-yloxy)benzonitrile
SMILESN#Cc1cccc(Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H9NO3/c15-8-10-2-1-3-11(6-10)18-12-4-5-13-14(7-12)17-9-16-13/h1-7H,9H2
InChIKeyUMVYJULUCPOGJW-UHFFFAOYSA-N
MW239.23 g/mol
LogP3.08
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yloxy)benzonitrile

3-(1,3-benzodioxol-5-yloxy)benzonitrile (PubChem CID 66843549) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)benzonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)benzonitrile
PubChem CID66843549
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name3-(1,3-benzodioxol-5-yloxy)benzonitrile
SMILESN#Cc1cccc(Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H9NO3/c15-8-10-2-1-3-11(6-10)18-12-4-5-13-14(7-12)17-9-16-13/h1-7H,9H2
InChIKeyUMVYJULUCPOGJW-UHFFFAOYSA-N
XLogP3.08
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)benzonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)benzonitrile (CID 66843549) is 3-(1,3-benzodioxol-5-yloxy)benzonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)benzonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)benzonitrile is N#Cc1cccc(Oc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)benzonitrile?
The InChIKey is UMVYJULUCPOGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3/c15-8-10-2-1-3-11(6-10)18-12-4-5-13-14(7-12)17-9-16-13/h1-7H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)benzonitrile?
3-(1,3-benzodioxol-5-yloxy)benzonitrile has a molecular weight of 239.23 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)benzonitrile is sourced from PubChem (CID 66843549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).