3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile

C16H12N2O — CID 68696975

IUPAC3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(C)cc(Oc2cccc(C#N)c2C#N)c1
InChIInChI=1S/C16H12N2O/c1-11-6-12(2)8-14(7-11)19-16-5-3-4-13(9-17)15(16)10-18/h3-8H,1-2H3
InChIKeyNFESPLUCWRQSFN-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.84
Rot. Bonds2

About 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile

3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 68696975) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID68696975
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(C)cc(Oc2cccc(C#N)c2C#N)c1
InChIInChI=1S/C16H12N2O/c1-11-6-12(2)8-14(7-11)19-16-5-3-4-13(9-17)15(16)10-18/h3-8H,1-2H3
InChIKeyNFESPLUCWRQSFN-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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Related Compounds

3-[2-(2,3-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19922197
3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19895074
3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667741
3-(3-fluorophenoxy)benzene-1,2-dicarbonitrile
CID 19895093
3-[4-[4-(2,3-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile
CID 175647489
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
methyl 4-(2,3-dicyanophenoxy)benzoate
CID 902671
3-(3-pentadecylphenoxy)benzene-1,2-dicarbonitrile
CID 18407533
2-ethylsulfanyl-6-(3-hydroxy-5-methylphenoxy)benzonitrile
CID 107680457
3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 139713966
2-(3,5-dimethylphenoxy)pyridine-3-carbonitrile
CID 24709601
3-[4-(2-hydroxyethoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 141490730

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile (CID 68696975) is 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile is Cc1cc(C)cc(Oc2cccc(C#N)c2C#N)c1.
What is the InChIKey of 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is NFESPLUCWRQSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-11-6-12(2)8-14(7-11)19-16-5-3-4-13(9-17)15(16)10-18/h3-8H,1-2H3.
What are the key properties of 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile?
3-(3,5-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 3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 68696975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).