4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene

C12H13ClN2 — CID 57486329

IUPAC4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene
SMILESClc1ccc(C2=CCC3CNC2C3)cn1
InChIInChI=1S/C12H13ClN2/c13-12-4-2-9(7-15-12)10-3-1-8-5-11(10)14-6-8/h2-4,7-8,11,14H,1,5-6H2
InChIKeyVJXSSOFNXPETDL-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.50
Rot. Bonds1

About 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene

4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene (PubChem CID 57486329) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene
PubChem CID57486329
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene
SMILESClc1ccc(C2=CCC3CNC2C3)cn1
InChIInChI=1S/C12H13ClN2/c13-12-4-2-9(7-15-12)10-3-1-8-5-11(10)14-6-8/h2-4,7-8,11,14H,1,5-6H2
InChIKeyVJXSSOFNXPETDL-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene
CID 87915438
2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene
CID 57486326
but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 173192131
(3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 87940843
5-(6-azabicyclo[3.2.1]oct-3-en-4-yl)-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 21476657
7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486336
(1R,4R,6S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane
CID 10013301
(4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline
CID 87915236
2-chloro-5-(1,2,3,6-tetrahydropyridin-2-yl)pyridine
CID 162524227
2-chloro-5-[(2S)-piperidin-2-yl]pyridine;hydrochloride
CID 171194804
2-chloro-5-[(2S)-piperidin-2-yl]pyridine;dihydrochloride
CID 164890613
2-chloro-5-(1H-1,2,4-triazol-5-yl)pyridine
CID 126673733

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene (CID 57486329) is 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene is Clc1ccc(C2=CCC3CNC2C3)cn1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene?
The InChIKey is VJXSSOFNXPETDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c13-12-4-2-9(7-15-12)10-3-1-8-5-11(10)14-6-8/h2-4,7-8,11,14H,1,5-6H2.
What are the key properties of 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene?
4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene has a molecular weight of 220.70 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene is sourced from PubChem (CID 57486329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).