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

C14H13N2+ — CID 16705534

IUPAC1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile
SMILESCC(c1ccccc1)[n+]1ccccc1C#N
InChIInChI=1S/C14H13N2/c1-12(13-7-3-2-4-8-13)16-10-6-5-9-14(16)11-15/h2-10,12H,1H3/q+1
InChIKeyQWGRNFKXOTYWPI-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.46
Rot. Bonds2

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

1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile (PubChem CID 16705534) has the molecular formula C14H13N2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile
PubChem CID16705534
Molecular FormulaC14H13N2+
Molecular Weight209.27 g/mol
Exact Mass209.11
IUPAC Name1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile
SMILESCC(c1ccccc1)[n+]1ccccc1C#N
InChIInChI=1S/C14H13N2/c1-12(13-7-3-2-4-8-13)16-10-6-5-9-14(16)11-15/h2-10,12H,1H3/q+1
InChIKeyQWGRNFKXOTYWPI-UHFFFAOYSA-N
XLogP2.46
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-phenylethyl)pyridin-1-ium bromide
CID 70404248
1-(1-phenylethyl)quinolin-1-ium bromide
CID 158799424
1-tert-butylpyridin-1-ium-2-carbonitrile
CID 155615137
(1S)-1-phenylethanol
CID 157125626
acetonitrile;cumene
CID 141203612
azane;(1R)-1-phenylethanol
CID 126646564
ethane;2-phenylpropanenitrile
CID 91366777
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
1-(dimethylamino)pyridin-1-ium-2-carbonitrile tetrafluoroborate
CID 87094273
carbanide;(1R)-1-phenylethanol;zinc
CID 177390370
3-methoxy-2-methyl-3-phenylpropanenitrile
CID 174515240
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile?
The IUPAC name of 1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile (CID 16705534) is 1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile.
What is the SMILES notation for 1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile?
The canonical SMILES for 1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile is CC(c1ccccc1)[n+]1ccccc1C#N.
What is the InChIKey of 1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile?
The InChIKey is QWGRNFKXOTYWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2/c1-12(13-7-3-2-4-8-13)16-10-6-5-9-14(16)11-15/h2-10,12H,1H3/q+1.
What are the key properties of 1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile?
1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile is sourced from PubChem (CID 16705534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).