4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene

C12H13ClN2 — CID 54256125

IUPAC4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESClc1cncc(C2C=CC3CCC2N3)c1
InChIInChI=1S/C12H13ClN2/c13-9-5-8(6-14-7-9)11-3-1-10-2-4-12(11)15-10/h1,3,5-7,10-12,15H,2,4H2
InChIKeyRAEVRHGZDBTPHI-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.51
Rot. Bonds1

About 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene

4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 54256125) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID54256125
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESClc1cncc(C2C=CC3CCC2N3)c1
InChIInChI=1S/C12H13ClN2/c13-9-5-8(6-14-7-9)11-3-1-10-2-4-12(11)15-10/h1,3,5-7,10-12,15H,2,4H2
InChIKeyRAEVRHGZDBTPHI-UHFFFAOYSA-N
XLogP2.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 54256125) is 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene is Clc1cncc(C2C=CC3CCC2N3)c1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is RAEVRHGZDBTPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c13-9-5-8(6-14-7-9)11-3-1-10-2-4-12(11)15-10/h1,3,5-7,10-12,15H,2,4H2.
What are the key properties of 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene?
4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 220.70 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 54256125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).