(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

C11H13ClN2 — CID 854023

IUPAC(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESClc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIInChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
InChIKeyNLPRAJRHRHZCQQ-IVZWLZJFSA-N
MW208.69 g/mol
LogP2.34
Rot. Bonds1

About (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 854023) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID854023
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESClc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIInChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
InChIKeyNLPRAJRHRHZCQQ-IVZWLZJFSA-N
XLogP2.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.34
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

Nornicotine
CID 91462
3-(Pyrrolidin-2-yl)pyridine
CID 412
(-)-Epibatidine-L-tartrate
CID 1204
(R)-Nornicotine
CID 93047
(1R,2R,4S)-2-(6-Chloropyridin-3-yl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009
Deschloroepibatidine
CID 10154265
Homoepibatidine
CID 44327552
2-Chloro-5-(1-methyl-2-pyrrolidinyl)pyridine
CID 10262111
4-chloro-N-(pyridin-3-ylmethyl)aniline
CID 2804545
6''-Methylepibatidine
CID 9816611
(1S,2S,4R)-2-(6-Chloro-pyridin-3-yl)-7-methyl-7-aza-bicyclo[2.2.1]heptane
CID 44299120
(S)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 44297526

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 854023) is (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1.
What is the InChIKey of (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is NLPRAJRHRHZCQQ-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
(1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 208.69 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 854023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).