2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene

C13H16N2 — CID 12988221

IUPAC2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(Cc2cccnc2)N2CCC1CC2
InChIInChI=1S/C13H16N2/c1-2-12(10-14-5-1)9-13-8-11-3-6-15(13)7-4-11/h1-2,5,8,10-11H,3-4,6-7,9H2
InChIKeyYJVRTRHDEXLATQ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.23
Rot. Bonds2

About 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene

2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 12988221) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID12988221
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(Cc2cccnc2)N2CCC1CC2
InChIInChI=1S/C13H16N2/c1-2-12(10-14-5-1)9-13-8-11-3-6-15(13)7-4-11/h1-2,5,8,10-11H,3-4,6-7,9H2
InChIKeyYJVRTRHDEXLATQ-UHFFFAOYSA-N
XLogP2.23
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(pyridin-3-ylmethyl)pyridine
CID 14762640
1-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793886
N-(2-pyridin-3-ylethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 72912791
1-N,3-N,5-N-tris(pyridin-3-ylmethyl)cyclohexane-1,3,5-triamine
CID 177421480
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
N-(pyridin-3-ylmethyl)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidine-4-carboxamide
CID 133371811
N-methyl-4-(pyridin-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 104737277
6-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122053589
1-(2-chloro-4-pyridinyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133453933
1-(2-piperidin-1-ylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 53146183
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
CID 87950120
CID 87950120

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene (CID 12988221) is 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene is C1=C(Cc2cccnc2)N2CCC1CC2.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is YJVRTRHDEXLATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-2-12(10-14-5-1)9-13-8-11-3-6-15(13)7-4-11/h1-2,5,8,10-11H,3-4,6-7,9H2.
What are the key properties of 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene?
2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 200.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 12988221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).