2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile

C13H17N3O — CID 3064975

IUPAC2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile
SMILESCc1cc(N2CCCCC2)c(C#N)c(C)[n+]1[O-]
InChIInChI=1S/C13H17N3O/c1-10-8-13(15-6-4-3-5-7-15)12(9-14)11(2)16(10)17/h8H,3-7H2,1-2H3
InChIKeyCZLKVNNLXMACNL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.80
Rot. Bonds1

About 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile

2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile (PubChem CID 3064975) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile
PubChem CID3064975
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile
SMILESCc1cc(N2CCCCC2)c(C#N)c(C)[n+]1[O-]
InChIInChI=1S/C13H17N3O/c1-10-8-13(15-6-4-3-5-7-15)12(9-14)11(2)16(10)17/h8H,3-7H2,1-2H3
InChIKeyCZLKVNNLXMACNL-UHFFFAOYSA-N
XLogP1.80
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile?
The IUPAC name of 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile (CID 3064975) is 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile is Cc1cc(N2CCCCC2)c(C#N)c(C)[n+]1[O-].
What is the InChIKey of 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile?
The InChIKey is CZLKVNNLXMACNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-8-13(15-6-4-3-5-7-15)12(9-14)11(2)16(10)17/h8H,3-7H2,1-2H3.
What are the key properties of 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile?
2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-oxido-4-piperidin-1-ylpyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 3064975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).