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

C32H24N4O2 — CID 139067374

IUPAC4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cccc(C)c1Oc1ccc(C#N)c(C#N)c1.Cc1cccc(C)c1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/2C16H12N2O/c2*1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h2*3-8H,1-2H3
InChIKeyAXUPDWPRXXWVRR-UHFFFAOYSA-N
MW496.57 g/mol
LogP7.68
Rot. Bonds4

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

4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 139067374) has the molecular formula C32H24N4O2 and a molecular weight of 496.57 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 CID139067374
Molecular FormulaC32H24N4O2
Molecular Weight496.57 g/mol
Exact Mass496.19
IUPAC Name4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cccc(C)c1Oc1ccc(C#N)c(C#N)c1.Cc1cccc(C)c1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/2C16H12N2O/c2*1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h2*3-8H,1-2H3
InChIKeyAXUPDWPRXXWVRR-UHFFFAOYSA-N
XLogP7.68
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-(3,4-dicyanophenoxy)-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]benzene-1,2-dicarbonitrile
CID 175647490
2-(4-amino-3-methylphenoxy)-3-methylbenzonitrile
CID 107111192
2-(3,4-difluorophenoxy)-3-methylbenzonitrile
CID 107107508
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4-(4-bromo-3-methylphenoxy)benzene-1,2-dicarbonitrile
CID 173062363
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
2-methyl-5-phenoxybenzonitrile
CID 156815306
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
3-methyl-2-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 107107494
4-(2-cyano-6-methylphenoxy)benzamide
CID 107107475
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924

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 139067374) 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.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 AXUPDWPRXXWVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N2O/c2*1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h2*3-8H,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 496.57 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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 139067374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).