3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene

C11H13N3 — CID 10877865

IUPAC3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2cncnc2)C2CCN1CC2
InChIInChI=1S/C11H13N3/c1-3-14-4-2-9(1)11(7-14)10-5-12-8-13-6-10/h5-9H,1-4H2
InChIKeyXGAQURNJDQGJTL-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.54
Rot. Bonds1

About 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene

3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 10877865) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID10877865
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2cncnc2)C2CCN1CC2
InChIInChI=1S/C11H13N3/c1-3-14-4-2-9(1)11(7-14)10-5-12-8-13-6-10/h5-9H,1-4H2
InChIKeyXGAQURNJDQGJTL-UHFFFAOYSA-N
XLogP1.54
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene (CID 10877865) is 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene is C1=C(c2cncnc2)C2CCN1CC2.
What is the InChIKey of 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is XGAQURNJDQGJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-3-14-4-2-9(1)11(7-14)10-5-12-8-13-6-10/h5-9H,1-4H2.
What are the key properties of 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene?
3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 187.25 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-yl-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10877865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).