2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene

C13H16N2 — CID 18694213

IUPAC2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene
SMILESCN1C2C=CC(CC2)C1c1cccnc1
InChIInChI=1S/C13H16N2/c1-15-12-6-4-10(5-7-12)13(15)11-3-2-8-14-9-11/h2-4,6,8-10,12-13H,5,7H2,1H3
InChIKeyDQCWYTTYYDGUBW-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.40
Rot. Bonds1

About 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene

2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene (PubChem CID 18694213) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene
PubChem CID18694213
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene
SMILESCN1C2C=CC(CC2)C1c1cccnc1
InChIInChI=1S/C13H16N2/c1-15-12-6-4-10(5-7-12)13(15)11-3-2-8-14-9-11/h2-4,6,8-10,12-13H,5,7H2,1H3
InChIKeyDQCWYTTYYDGUBW-UHFFFAOYSA-N
XLogP2.40
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 129440133
(2S)-1-methyl-2-pyridin-3-ylpyrrolidine-3-carbonitrile
CID 67821180
[(2S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanol
CID 13292843
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596
(1S,5R,6R)-8-methyl-6-pyridin-3-yl-8-azabicyclo[3.2.1]octane
CID 10774486
ethane;3-(1-methylpyrrolidin-2-yl)pyridine
CID 144528341
CID 159245541
CID 159245541
1-methyl-2,6-dipyridin-3-ylpiperidin-4-one
CID 67052519
3-(1-methylpyrrolidin-2-yl)pyridine;zinc
CID 67468212
3-[3-(methoxymethyl)-1-methylpyrrolidin-2-yl]pyridine
CID 10330622
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene (CID 18694213) is 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene is CN1C2C=CC(CC2)C1c1cccnc1.
What is the InChIKey of 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene?
The InChIKey is DQCWYTTYYDGUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-15-12-6-4-10(5-7-12)13(15)11-3-2-8-14-9-11/h2-4,6,8-10,12-13H,5,7H2,1H3.
What are the key properties of 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene?
2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene has a molecular weight of 200.28 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 18694213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).