2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride

C12H16ClN3O — CID 3064972

IUPAC2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride
SMILESCc1cc(N2CCCC2)c(C#N)c(C)[n+]1[O-].Cl
InChIInChI=1S/C12H15N3O.ClH/c1-9-7-12(14-5-3-4-6-14)11(8-13)10(2)15(9)16;/h7H,3-6H2,1-2H3;1H
InChIKeyUCPKGJASYRYBJX-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.83
Rot. Bonds1

About 2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride

2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride (PubChem CID 3064972) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride
PubChem CID3064972
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride
SMILESCc1cc(N2CCCC2)c(C#N)c(C)[n+]1[O-].Cl
InChIInChI=1S/C12H15N3O.ClH/c1-9-7-12(14-5-3-4-6-14)11(8-13)10(2)15(9)16;/h7H,3-6H2,1-2H3;1H
InChIKeyUCPKGJASYRYBJX-UHFFFAOYSA-N
XLogP1.83
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.83
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-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride?
The IUPAC name of 2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride (CID 3064972) is 2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride.
What is the SMILES notation for 2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride?
The canonical SMILES for 2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride is Cc1cc(N2CCCC2)c(C#N)c(C)[n+]1[O-].Cl.
What is the InChIKey of 2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride?
The InChIKey is UCPKGJASYRYBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.ClH/c1-9-7-12(14-5-3-4-6-14)11(8-13)10(2)15(9)16;/h7H,3-6H2,1-2H3;1H.
What are the key properties of 2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride?
2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 1.83, 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-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile;hydrochloride is sourced from PubChem (CID 3064972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).