2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene

C12H13ClN2 — CID 57486326

IUPAC2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene
SMILESClc1ccc(C2=CCC3CC2CN3)cn1
InChIInChI=1S/C12H13ClN2/c13-12-4-1-8(6-15-12)11-3-2-10-5-9(11)7-14-10/h1,3-4,6,9-10,14H,2,5,7H2
InChIKeyBLLNNHVJTSNERW-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.50
Rot. Bonds1

About 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene

2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene (PubChem CID 57486326) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene
PubChem CID57486326
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene
SMILESClc1ccc(C2=CCC3CC2CN3)cn1
InChIInChI=1S/C12H13ClN2/c13-12-4-1-8(6-15-12)11-3-2-10-5-9(11)7-14-10/h1,3-4,6,9-10,14H,2,5,7H2
InChIKeyBLLNNHVJTSNERW-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
4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene
CID 57486329
but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 173192131
(1S,4S,5S)-5-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]heptane
CID 10058912
(4aS,8aS)-7-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroisoquinoline
CID 87915236
(3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 87940843
6-pyridin-3-yl-3-azabicyclo[3.3.1]non-6-ene
CID 57485529
2-chloro-5-[2-[2-(6-chloro-3-pyridinyl)phenoxy]phenyl]pyridine
CID 141478463
7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486336
2-chloro-5-(1,2,3,6-tetrahydropyridin-2-yl)pyridine
CID 162524227
2-chloro-5-(1H-1,2,4-triazol-5-yl)pyridine
CID 126673733
9-(6-chloro-3-pyridinyl)-4-azabicyclo[5.3.1]undecane
CID 57485609

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene (CID 57486326) is 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene is Clc1ccc(C2=CCC3CC2CN3)cn1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is BLLNNHVJTSNERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c13-12-4-1-8(6-15-12)11-3-2-10-5-9(11)7-14-10/h1,3-4,6,9-10,14H,2,5,7H2.
What are the key properties of 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene?
2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-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 2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 57486326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).