2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile

C18H23N3 — CID 90122842

IUPAC2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/N2CCCCC2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C18H23N3/c1-18(2)11-15(6-9-21-7-4-3-5-8-21)10-16(12-18)17(13-19)14-20/h6,9-10H,3-5,7-8,11-12H2,1-2H3/b9-6+
InChIKeyACJYFLGBIPHFAB-RMKNXTFCSA-N
MW281.40 g/mol
LogP4.08
Rot. Bonds2

About 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile

2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 90122842) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID90122842
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/N2CCCCC2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C18H23N3/c1-18(2)11-15(6-9-21-7-4-3-5-8-21)10-16(12-18)17(13-19)14-20/h6,9-10H,3-5,7-8,11-12H2,1-2H3/b9-6+
InChIKeyACJYFLGBIPHFAB-RMKNXTFCSA-N
XLogP4.08
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile (CID 90122842) is 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(/C=C/N2CCCCC2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is ACJYFLGBIPHFAB-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H23N3/c1-18(2)11-15(6-9-21-7-4-3-5-8-21)10-16(12-18)17(13-19)14-20/h6,9-10H,3-5,7-8,11-12H2,1-2H3/b9-6+.
What are the key properties of 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 281.40 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-[(E)-2-piperidin-1-ylethenyl]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 90122842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).