3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene

C12H13ClN2 — CID 10421040

IUPAC3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESClc1ccc(C2=CN3CCC2CC3)cn1
InChIInChI=1S/C12H13ClN2/c13-12-2-1-10(7-14-12)11-8-15-5-3-9(11)4-6-15/h1-2,7-9H,3-6H2
InChIKeyWJZFWIWCBIQPNP-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.80
Rot. Bonds1

About 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene

3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 10421040) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID10421040
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESClc1ccc(C2=CN3CCC2CC3)cn1
InChIInChI=1S/C12H13ClN2/c13-12-2-1-10(7-14-12)11-8-15-5-3-9(11)4-6-15/h1-2,7-9H,3-6H2
InChIKeyWJZFWIWCBIQPNP-UHFFFAOYSA-N
XLogP2.80
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene (CID 10421040) is 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene is Clc1ccc(C2=CN3CCC2CC3)cn1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is WJZFWIWCBIQPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c13-12-2-1-10(7-14-12)11-8-15-5-3-9(11)4-6-15/h1-2,7-9H,3-6H2.
What are the key properties of 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene?
3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 220.70 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10421040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).