(1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene

C13H15ClN2 — CID 6604855

IUPAC(1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene
SMILESClc1ccc(C2=CCC[C@H]3CC[C@@H]2N3)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/t10-,12-/m0/s1
InChIKeyTVSNVPGPFGAKPT-JQWIXIFHSA-N
MW234.73 g/mol
LogP3.03
Rot. Bonds1

About (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene

(1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene (PubChem CID 6604855) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene.

Molecular Properties

Compound Name(1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene
PubChem CID6604855
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name(1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene
SMILESClc1ccc(C2=CCC[C@H]3CC[C@@H]2N3)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/t10-,12-/m0/s1
InChIKeyTVSNVPGPFGAKPT-JQWIXIFHSA-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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Related Compounds

Anabasine
CID 205586
Epibatidine
CID 854023
Nornicotine
CID 91462
3-(Pyrrolidin-2-yl)pyridine
CID 412
(+-)-Anabasine
CID 2181
(-)-Anatabine
CID 11388
(-)-Epibatidine-L-tartrate
CID 1204
Nicotine hydrochloride
CID 5284430
(1R,2R,4S)-2-(6-Chloropyridin-3-yl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009
(R)-Nornicotine
CID 93047
6-Chloro-N-methyl-3-pyridinemethanamine
CID 11094883
(+-)-1,2,3,6-Tetrahydro-2,3'-bipyridine
CID 261474

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene?
The IUPAC name of (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene (CID 6604855) is (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene.
What is the SMILES notation for (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene?
The canonical SMILES for (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene is Clc1ccc(C2=CCC[C@H]3CC[C@@H]2N3)cn1.
What is the InChIKey of (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene?
The InChIKey is TVSNVPGPFGAKPT-JQWIXIFHSA-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/t10-,12-/m0/s1.
What are the key properties of (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene?
(1S,6S)-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 (1S,6S)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene is sourced from PubChem (CID 6604855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).