1-(5-chloro-3-pyridinyl)-1,5-diazocane

C11H16ClN3 — CID 11550362

IUPAC1-(5-chloro-3-pyridinyl)-1,5-diazocane
SMILESClc1cncc(N2CCCNCCC2)c1
InChIInChI=1S/C11H16ClN3/c12-10-7-11(9-14-8-10)15-5-1-3-13-4-2-6-15/h7-9,13H,1-6H2
InChIKeyWLPPBIMGKKVATA-UHFFFAOYSA-N
MW225.72 g/mol
LogP1.92
Rot. Bonds1

About 1-(5-chloro-3-pyridinyl)-1,5-diazocane

1-(5-chloro-3-pyridinyl)-1,5-diazocane (PubChem CID 11550362) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-(5-chloro-3-pyridinyl)-1,5-diazocane.

Molecular Properties

Compound Name1-(5-chloro-3-pyridinyl)-1,5-diazocane
PubChem CID11550362
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name1-(5-chloro-3-pyridinyl)-1,5-diazocane
SMILESClc1cncc(N2CCCNCCC2)c1
InChIInChI=1S/C11H16ClN3/c12-10-7-11(9-14-8-10)15-5-1-3-13-4-2-6-15/h7-9,13H,1-6H2
InChIKeyWLPPBIMGKKVATA-UHFFFAOYSA-N
XLogP1.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-pyridinyl)-1,5-diazocane?
The IUPAC name of 1-(5-chloro-3-pyridinyl)-1,5-diazocane (CID 11550362) is 1-(5-chloro-3-pyridinyl)-1,5-diazocane.
What is the SMILES notation for 1-(5-chloro-3-pyridinyl)-1,5-diazocane?
The canonical SMILES for 1-(5-chloro-3-pyridinyl)-1,5-diazocane is Clc1cncc(N2CCCNCCC2)c1.
What is the InChIKey of 1-(5-chloro-3-pyridinyl)-1,5-diazocane?
The InChIKey is WLPPBIMGKKVATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3/c12-10-7-11(9-14-8-10)15-5-1-3-13-4-2-6-15/h7-9,13H,1-6H2.
What are the key properties of 1-(5-chloro-3-pyridinyl)-1,5-diazocane?
1-(5-chloro-3-pyridinyl)-1,5-diazocane has a molecular weight of 225.72 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-pyridinyl)-1,5-diazocane is sourced from PubChem (CID 11550362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).