3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile

C20H12N2O2 — CID 15667741

IUPAC3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2ccccc2Oc2ccccc2)c1C#N
InChIInChI=1S/C20H12N2O2/c21-13-15-7-6-12-18(17(15)14-22)24-20-11-5-4-10-19(20)23-16-8-2-1-3-9-16/h1-12H
InChIKeyZUTVCEDMZQFZBT-UHFFFAOYSA-N
MW312.33 g/mol
LogP5.01
Rot. Bonds4

About 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile

3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 15667741) has the molecular formula C20H12N2O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile
PubChem CID15667741
Molecular FormulaC20H12N2O2
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC Name3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2ccccc2Oc2ccccc2)c1C#N
InChIInChI=1S/C20H12N2O2/c21-13-15-7-6-12-18(17(15)14-22)24-20-11-5-4-10-19(20)23-16-8-2-1-3-9-16/h1-12H
InChIKeyZUTVCEDMZQFZBT-UHFFFAOYSA-N
XLogP5.01
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.33
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile (CID 15667741) is 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile is N#Cc1cccc(Oc2ccccc2Oc2ccccc2)c1C#N.
What is the InChIKey of 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is ZUTVCEDMZQFZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2/c21-13-15-7-6-12-18(17(15)14-22)24-20-11-5-4-10-19(20)23-16-8-2-1-3-9-16/h1-12H.
What are the key properties of 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile?
3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 312.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 15667741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).