2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene

C13H15ClN2 — CID 4694339

IUPAC2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene
SMILESClc1ccc(C2=CCCC3CCC2N3)cn1
InChIInChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2
InChIKeyTVSNVPGPFGAKPT-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.03
Rot. Bonds1

About 2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene

2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene (PubChem CID 4694339) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene
PubChem CID4694339
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene
SMILESClc1ccc(C2=CCCC3CCC2N3)cn1
InChIInChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2
InChIKeyTVSNVPGPFGAKPT-UHFFFAOYSA-N
XLogP3.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene (CID 4694339) is 2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene is Clc1ccc(C2=CCCC3CCC2N3)cn1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene?
The InChIKey is TVSNVPGPFGAKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2.
What are the key properties of 2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene?
2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene has a molecular weight of 234.73 g/mol, XLogP of 3.03, 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)-9-azabicyclo[4.2.1]non-2-ene is sourced from PubChem (CID 4694339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).