1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile

C13H12N3+ — CID 21315550

IUPAC1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile
SMILESN#Cc1cccc[n+]1CCc1ccccn1
InChIInChI=1S/C13H12N3/c14-11-13-6-2-4-9-16(13)10-7-12-5-1-3-8-15-12/h1-6,8-9H,7,10H2/q+1
InChIKeyZNGPHOHJAFLKHG-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.48
Rot. Bonds3

About 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile

1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile (PubChem CID 21315550) has the molecular formula C13H12N3+ and a molecular weight of 210.26 g/mol. Its IUPAC name is 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile
PubChem CID21315550
Molecular FormulaC13H12N3+
Molecular Weight210.26 g/mol
Exact Mass210.10
IUPAC Name1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile
SMILESN#Cc1cccc[n+]1CCc1ccccn1
InChIInChI=1S/C13H12N3/c14-11-13-6-2-4-9-16(13)10-7-12-5-1-3-8-15-12/h1-6,8-9H,7,10H2/q+1
InChIKeyZNGPHOHJAFLKHG-UHFFFAOYSA-N
XLogP1.48
TPSA40.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-ylethyl cyanate
CID 21195134
dihydrogen phosphate;2-(2-pyridin-1-ium-1-ylethyl)pyridine
CID 24844771
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
2-(2-fluoroethyl)pyridine
CID 23246235
2-(2-pyridin-2-ylethylamino)benzene-1,3-dicarbonitrile
CID 133498376
3,6-bis(2-pyridin-2-ylethyl)-1,2,4,5-tetrazine
CID 162747198
1-dodecylpyridin-1-ium;2-hexadecylpyridine
CID 175400834
2-methyl-4-pyridin-2-ylbutan-2-ol
CID 145217393
2-hexadecylpyridine;hydrate
CID 141211108
3-[(2-pyridin-2-ylethylamino)methyl]pyridine-2-carbonitrile
CID 55127965
2-amino-4,6-bis(2-pyridin-2-ylethylsulfanyl)pyrimidine-5-carbonitrile
CID 18507436
3,5-difluoro-4-(2-pyridin-2-ylethylamino)benzonitrile
CID 78981152

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile?
The IUPAC name of 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile (CID 21315550) is 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile.
What is the SMILES notation for 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile?
The canonical SMILES for 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile is N#Cc1cccc[n+]1CCc1ccccn1.
What is the InChIKey of 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile?
The InChIKey is ZNGPHOHJAFLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3/c14-11-13-6-2-4-9-16(13)10-7-12-5-1-3-8-15-12/h1-6,8-9H,7,10H2/q+1.
What are the key properties of 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile?
1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile has a molecular weight of 210.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-2-ylethyl)pyridin-1-ium-2-carbonitrile is sourced from PubChem (CID 21315550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).