2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile

C12H10N3+ — CID 71377277

IUPAC2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile
SMILESN#CC[n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H10N3/c13-5-10-15-8-3-12(4-9-15)11-1-6-14-7-2-11/h1-4,6-9H,10H2/q+1
InChIKeyYFRKFPJNERSDES-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.56
Rot. Bonds2

About 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile

2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile (PubChem CID 71377277) has the molecular formula C12H10N3+ and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile
PubChem CID71377277
Molecular FormulaC12H10N3+
Molecular Weight196.23 g/mol
Exact Mass196.09
IUPAC Name2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile
SMILESN#CC[n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H10N3/c13-5-10-15-8-3-12(4-9-15)11-1-6-14-7-2-11/h1-4,6-9H,10H2/q+1
InChIKeyYFRKFPJNERSDES-UHFFFAOYSA-N
XLogP1.56
TPSA40.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.56
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-[4-[1-(cyanomethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]acetonitrile dibromide
CID 139815727
4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947
ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium
CID 142013032
1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 15758991
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
CID 11115178
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
CID 71342806
bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine
CID 139075598
gold;4-pyridin-4-ylpyridine
CID 159917709
9-[10-(4-pyridin-4-ylpyridin-1-ium-1-yl)decyl]carbazole
CID 71416434
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile?
The IUPAC name of 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile (CID 71377277) is 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile?
The canonical SMILES for 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile is N#CC[n+]1ccc(-c2ccncc2)cc1.
What is the InChIKey of 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile?
The InChIKey is YFRKFPJNERSDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N3/c13-5-10-15-8-3-12(4-9-15)11-1-6-14-7-2-11/h1-4,6-9H,10H2/q+1.
What are the key properties of 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile?
2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile has a molecular weight of 196.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile is sourced from PubChem (CID 71377277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).