4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile

C16H12N2O — CID 952073

IUPAC4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cccc(C)c1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H12N2O/c1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h3-8H,1-2H3
InChIKeyLJUVUOSWARAIBZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.84
Rot. Bonds2

About 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile

4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 952073) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID952073
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cccc(C)c1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C16H12N2O/c1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h3-8H,1-2H3
InChIKeyLJUVUOSWARAIBZ-UHFFFAOYSA-N
XLogP3.84
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile (CID 952073) is 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile is Cc1cccc(C)c1Oc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is LJUVUOSWARAIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h3-8H,1-2H3.
What are the key properties of 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile?
4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 952073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).