3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile

C18H22N2 — CID 66584965

IUPAC3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile
SMILESCc1ccc(CCC2CCC(C)CC2)c(C#N)c1C#N
InChIInChI=1S/C18H22N2/c1-13-3-6-15(7-4-13)8-10-16-9-5-14(2)17(11-19)18(16)12-20/h5,9,13,15H,3-4,6-8,10H2,1-2H3
InChIKeyKNQTXOHEGBPXPR-UHFFFAOYSA-N
MW266.39 g/mol
LogP4.50
Rot. Bonds3

About 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile

3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile (PubChem CID 66584965) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile
PubChem CID66584965
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile
SMILESCc1ccc(CCC2CCC(C)CC2)c(C#N)c1C#N
InChIInChI=1S/C18H22N2/c1-13-3-6-15(7-4-13)8-10-16-9-5-14(2)17(11-19)18(16)12-20/h5,9,13,15H,3-4,6-8,10H2,1-2H3
InChIKeyKNQTXOHEGBPXPR-UHFFFAOYSA-N
XLogP4.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile (CID 66584965) is 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile is Cc1ccc(CCC2CCC(C)CC2)c(C#N)c1C#N.
What is the InChIKey of 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile?
The InChIKey is KNQTXOHEGBPXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-13-3-6-15(7-4-13)8-10-16-9-5-14(2)17(11-19)18(16)12-20/h5,9,13,15H,3-4,6-8,10H2,1-2H3.
What are the key properties of 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile?
3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile has a molecular weight of 266.39 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 66584965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).