7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene

C13H15ClN2 — CID 57486336

IUPAC7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
SMILESClc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIInChI=1S/C13H15ClN2/c14-13-2-1-11(8-16-13)12-4-9-3-10(5-12)7-15-6-9/h1-2,4,8-10,15H,3,5-7H2
InChIKeyQCSSDCOJCQOKNU-UHFFFAOYSA-N
MW234.73 g/mol
LogP2.75
Rot. Bonds1

About 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene

7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 57486336) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
PubChem CID57486336
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
SMILESClc1ccc(C2=CC3CNCC(C2)C3)cn1
InChIInChI=1S/C13H15ClN2/c14-13-2-1-11(8-16-13)12-4-9-3-10(5-12)7-15-6-9/h1-2,4,8-10,15H,3,5-7H2
InChIKeyQCSSDCOJCQOKNU-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene (CID 57486336) is 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene is Clc1ccc(C2=CC3CNCC(C2)C3)cn1.
What is the InChIKey of 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is QCSSDCOJCQOKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-13-2-1-11(8-16-13)12-4-9-3-10(5-12)7-15-6-9/h1-2,4,8-10,15H,3,5-7H2.
What are the key properties of 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene?
7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 234.73 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 57486336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).