1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile

C16H22N2 — CID 114277497

IUPAC1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile
SMILESN#CC1(CCc2ccncc2)CCCCCCC1
InChIInChI=1S/C16H22N2/c17-14-16(9-4-2-1-3-5-10-16)11-6-15-7-12-18-13-8-15/h7-8,12-13H,1-6,9-11H2
InChIKeyKECBOQIVRITWOP-UHFFFAOYSA-N
MW242.37 g/mol
LogP4.27
Rot. Bonds3

About 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile

1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile (PubChem CID 114277497) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile
PubChem CID114277497
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile
SMILESN#CC1(CCc2ccncc2)CCCCCCC1
InChIInChI=1S/C16H22N2/c17-14-16(9-4-2-1-3-5-10-16)11-6-15-7-12-18-13-8-15/h7-8,12-13H,1-6,9-11H2
InChIKeyKECBOQIVRITWOP-UHFFFAOYSA-N
XLogP4.27
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile?
The IUPAC name of 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile (CID 114277497) is 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile?
The canonical SMILES for 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile is N#CC1(CCc2ccncc2)CCCCCCC1.
What is the InChIKey of 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile?
The InChIKey is KECBOQIVRITWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c17-14-16(9-4-2-1-3-5-10-16)11-6-15-7-12-18-13-8-15/h7-8,12-13H,1-6,9-11H2.
What are the key properties of 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile?
1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile has a molecular weight of 242.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-4-ylethyl)cyclooctane-1-carbonitrile is sourced from PubChem (CID 114277497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).