3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile

C20H24N2 — CID 70466493

IUPAC3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile
SMILESC=CCC1CCC(c2ccc(CCC)c(C#N)c2C#N)CC1
InChIInChI=1S/C20H24N2/c1-3-5-15-7-9-17(10-8-15)18-12-11-16(6-4-2)19(13-21)20(18)14-22/h3,11-12,15,17H,1,4-10H2,2H3
InChIKeyFFASRCXKENREEF-UHFFFAOYSA-N
MW292.43 g/mol
LogP5.23
Rot. Bonds5

About 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile

3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile (PubChem CID 70466493) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile
PubChem CID70466493
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Name3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile
SMILESC=CCC1CCC(c2ccc(CCC)c(C#N)c2C#N)CC1
InChIInChI=1S/C20H24N2/c1-3-5-15-7-9-17(10-8-15)18-12-11-16(6-4-2)19(13-21)20(18)14-22/h3,11-12,15,17H,1,4-10H2,2H3
InChIKeyFFASRCXKENREEF-UHFFFAOYSA-N
XLogP5.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-enoxy-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]-2-propylbenzene
CID 54025317
1-methyl-2-(4-prop-2-enylcyclohexyl)benzene
CID 173416381
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile
CID 70178855
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile
CID 70523422
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
2,6-difluoro-4-[4-[(E)-2-(4-prop-2-enylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67741326
1-butoxy-4-(4-prop-2-enylcyclohexyl)benzene
CID 20676986
2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
CID 20621633
3-methyl-6-[2-(4-methylcyclohexyl)ethyl]benzene-1,2-dicarbonitrile
CID 66584965
1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene
CID 20750880

Frequently Asked Questions

What is the IUPAC name of 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile (CID 70466493) is 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile is C=CCC1CCC(c2ccc(CCC)c(C#N)c2C#N)CC1.
What is the InChIKey of 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile?
The InChIKey is FFASRCXKENREEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2/c1-3-5-15-7-9-17(10-8-15)18-12-11-16(6-4-2)19(13-21)20(18)14-22/h3,11-12,15,17H,1,4-10H2,2H3.
What are the key properties of 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile?
3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile has a molecular weight of 292.43 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 70466493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).