6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile

C13H16N4 — CID 64587165

IUPAC6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1cccc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C13H16N4/c14-8-11-2-1-3-13(15-11)16-12-9-17-6-4-10(12)5-7-17/h1-3,10,12H,4-7,9H2,(H,15,16)
InChIKeySUMYBXLZLWSHGM-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.46
Rot. Bonds2

About 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile

6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile (PubChem CID 64587165) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
PubChem CID64587165
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1cccc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C13H16N4/c14-8-11-2-1-3-13(15-11)16-12-9-17-6-4-10(12)5-7-17/h1-3,10,12H,4-7,9H2,(H,15,16)
InChIKeySUMYBXLZLWSHGM-UHFFFAOYSA-N
XLogP1.46
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile (CID 64587165) is 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile is N#Cc1cccc(NC2CN3CCC2CC3)n1.
What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile?
The InChIKey is SUMYBXLZLWSHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-8-11-2-1-3-13(15-11)16-12-9-17-6-4-10(12)5-7-17/h1-3,10,12H,4-7,9H2,(H,15,16).
What are the key properties of 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile?
6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 64587165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).