7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene

C15H19ClN2 — CID 162524290

IUPAC7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene
SMILESCCCN1CC2C=CC1C(c1ccc(Cl)nc1)C2
InChIInChI=1S/C15H19ClN2/c1-2-7-18-10-11-3-5-14(18)13(8-11)12-4-6-15(16)17-9-12/h3-6,9,11,13-14H,2,7-8,10H2,1H3
InChIKeyHKGBCDGDVXTIJE-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.49
Rot. Bonds3

About 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene

7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene (PubChem CID 162524290) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene
PubChem CID162524290
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene
SMILESCCCN1CC2C=CC1C(c1ccc(Cl)nc1)C2
InChIInChI=1S/C15H19ClN2/c1-2-7-18-10-11-3-5-14(18)13(8-11)12-4-6-15(16)17-9-12/h3-6,9,11,13-14H,2,7-8,10H2,1H3
InChIKeyHKGBCDGDVXTIJE-UHFFFAOYSA-N
XLogP3.49
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene (CID 162524290) is 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene is CCCN1CC2C=CC1C(c1ccc(Cl)nc1)C2.
What is the InChIKey of 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene?
The InChIKey is HKGBCDGDVXTIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-2-7-18-10-11-3-5-14(18)13(8-11)12-4-6-15(16)17-9-12/h3-6,9,11,13-14H,2,7-8,10H2,1H3.
What are the key properties of 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene?
7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene has a molecular weight of 262.78 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-3-pyridinyl)-2-propyl-2-azabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 162524290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).