4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile

C18H23N — CID 67855904

IUPAC4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile
SMILESCCC/C=C\[C@H]1CCCC[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C18H23N/c1-2-3-4-7-16-8-5-6-9-18(16)17-12-10-15(14-19)11-13-17/h4,7,10-13,16,18H,2-3,5-6,8-9H2,1H3/b7-4-/t16-,18-/m0/s1
InChIKeyCPCIOGCCGIHZGG-AZTQUHGTSA-N
MW253.39 g/mol
LogP5.19
Rot. Bonds4

About 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile

4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile (PubChem CID 67855904) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile
PubChem CID67855904
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile
SMILESCCC/C=C\[C@H]1CCCC[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C18H23N/c1-2-3-4-7-16-8-5-6-9-18(16)17-12-10-15(14-19)11-13-17/h4,7,10-13,16,18H,2-3,5-6,8-9H2,1H3/b7-4-/t16-,18-/m0/s1
InChIKeyCPCIOGCCGIHZGG-AZTQUHGTSA-N
XLogP5.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile (CID 67855904) is 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile is CCC/C=C\[C@H]1CCCC[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile?
The InChIKey is CPCIOGCCGIHZGG-AZTQUHGTSA-N. The full InChI is InChI=1S/C18H23N/c1-2-3-4-7-16-8-5-6-9-18(16)17-12-10-15(14-19)11-13-17/h4,7,10-13,16,18H,2-3,5-6,8-9H2,1H3/b7-4-/t16-,18-/m0/s1.
What are the key properties of 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile?
4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile has a molecular weight of 253.39 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-[(Z)-pent-1-enyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 67855904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).