4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile

C16H25ClN2 — CID 123293861

IUPAC4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile
SMILESCC=CC(Cl)=C(CCC)C1(C#N)CCN(CC)CC1
InChIInChI=1S/C16H25ClN2/c1-4-7-14(15(17)8-5-2)16(13-18)9-11-19(6-3)12-10-16/h5,8H,4,6-7,9-12H2,1-3H3
InChIKeyNMPUQQLSMMWGQH-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.48
Rot. Bonds5

About 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile

4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile (PubChem CID 123293861) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile
PubChem CID123293861
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile
SMILESCC=CC(Cl)=C(CCC)C1(C#N)CCN(CC)CC1
InChIInChI=1S/C16H25ClN2/c1-4-7-14(15(17)8-5-2)16(13-18)9-11-19(6-3)12-10-16/h5,8H,4,6-7,9-12H2,1-3H3
InChIKeyNMPUQQLSMMWGQH-UHFFFAOYSA-N
XLogP4.48
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile?
The IUPAC name of 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile (CID 123293861) is 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile is CC=CC(Cl)=C(CCC)C1(C#N)CCN(CC)CC1.
What is the InChIKey of 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile?
The InChIKey is NMPUQQLSMMWGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-4-7-14(15(17)8-5-2)16(13-18)9-11-19(6-3)12-10-16/h5,8H,4,6-7,9-12H2,1-3H3.
What are the key properties of 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile?
4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile has a molecular weight of 280.84 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloroocta-4,6-dien-4-yl)-1-ethylpiperidine-4-carbonitrile is sourced from PubChem (CID 123293861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).