4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile

C13H19N3 — CID 123892090

IUPAC4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(C2C=CCC=N2)CC1
InChIInChI=1S/C13H19N3/c1-2-16-9-6-13(11-14,7-10-16)12-5-3-4-8-15-12/h3,5,8,12H,2,4,6-7,9-10H2,1H3
InChIKeyWHSBRNWERFCANE-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.01
Rot. Bonds2

About 4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile

4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile (PubChem CID 123892090) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile
PubChem CID123892090
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile
SMILESCCN1CCC(C#N)(C2C=CCC=N2)CC1
InChIInChI=1S/C13H19N3/c1-2-16-9-6-13(11-14,7-10-16)12-5-3-4-8-15-12/h3,5,8,12H,2,4,6-7,9-10H2,1H3
InChIKeyWHSBRNWERFCANE-UHFFFAOYSA-N
XLogP2.01
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile?
The IUPAC name of 4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile (CID 123892090) is 4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile is CCN1CCC(C#N)(C2C=CCC=N2)CC1.
What is the InChIKey of 4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile?
The InChIKey is WHSBRNWERFCANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-2-16-9-6-13(11-14,7-10-16)12-5-3-4-8-15-12/h3,5,8,12H,2,4,6-7,9-10H2,1H3.
What are the key properties of 4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile?
4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydropyridin-2-yl)-1-ethylpiperidine-4-carbonitrile is sourced from PubChem (CID 123892090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).