3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane

C12H16ClN3 — CID 24752287

IUPAC3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane
SMILESClc1ccc(N2CC3CCCC(C2)N3)nc1
InChIInChI=1S/C12H16ClN3/c13-9-4-5-12(14-6-9)16-7-10-2-1-3-11(8-16)15-10/h4-6,10-11,15H,1-3,7-8H2
InChIKeyHMFSWEFOJYSNEA-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.07
Rot. Bonds1

About 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane

3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 24752287) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane
PubChem CID24752287
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane
SMILESClc1ccc(N2CC3CCCC(C2)N3)nc1
InChIInChI=1S/C12H16ClN3/c13-9-4-5-12(14-6-9)16-7-10-2-1-3-11(8-16)15-10/h4-6,10-11,15H,1-3,7-8H2
InChIKeyHMFSWEFOJYSNEA-UHFFFAOYSA-N
XLogP2.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane (CID 24752287) is 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane is Clc1ccc(N2CC3CCCC(C2)N3)nc1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is HMFSWEFOJYSNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c13-9-4-5-12(14-6-9)16-7-10-2-1-3-11(8-16)15-10/h4-6,10-11,15H,1-3,7-8H2.
What are the key properties of 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane?
3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 237.73 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 24752287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).