4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile

C24H30N2 — CID 54106459

IUPAC4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
SMILESN#CC=CCCC1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C24H30N2/c25-17-3-1-2-4-19-5-9-21(10-6-19)23-13-15-24(16-14-23)22-11-7-20(18-26)8-12-22/h1,3,7-8,11-12,19,21,23-24H,2,4-6,9-10,13-16H2
InChIKeyNECBBRXVKYUYAR-UHFFFAOYSA-N
MW346.52 g/mol
LogP6.50
Rot. Bonds5

About 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile

4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile (PubChem CID 54106459) has the molecular formula C24H30N2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
PubChem CID54106459
Molecular FormulaC24H30N2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
SMILESN#CC=CCCC1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C24H30N2/c25-17-3-1-2-4-19-5-9-21(10-6-19)23-13-15-24(16-14-23)22-11-7-20(18-26)8-12-22/h1,3,7-8,11-12,19,21,23-24H,2,4-6,9-10,13-16H2
InChIKeyNECBBRXVKYUYAR-UHFFFAOYSA-N
XLogP6.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19613878
4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
CID 56637470
4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
CID 54259346
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
(E)-5-cyclopropylpent-2-enenitrile
CID 131244540
5-[4-(4-heptylphenyl)cyclohexyl]pent-2-enenitrile
CID 54439791
5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54190385
(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613894
(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
CID 67642810
5-[4-[[4-(4-propylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54133590
(E)-5-[4-(4-ethylcyclohexyl)cyclohexyl]pent-2-enenitrile
CID 19612791
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile (CID 54106459) is 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile is N#CC=CCCC1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile?
The InChIKey is NECBBRXVKYUYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c25-17-3-1-2-4-19-5-9-21(10-6-19)23-13-15-24(16-14-23)22-11-7-20(18-26)8-12-22/h1,3,7-8,11-12,19,21,23-24H,2,4-6,9-10,13-16H2.
What are the key properties of 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile?
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile has a molecular weight of 346.52 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 54106459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).