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

C11H16BrN3 — CID 11615990

IUPAC1-(5-bromo-3-pyridinyl)-1,5-diazocane
SMILESBrc1cncc(N2CCCNCCC2)c1
InChIInChI=1S/C11H16BrN3/c12-10-7-11(9-14-8-10)15-5-1-3-13-4-2-6-15/h7-9,13H,1-6H2
InChIKeyDGINADWRRXVFLH-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.03
Rot. Bonds1

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

1-(5-bromo-3-pyridinyl)-1,5-diazocane (PubChem CID 11615990) has the molecular formula C11H16BrN3 and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-1,5-diazocane.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-1,5-diazocane
PubChem CID11615990
Molecular FormulaC11H16BrN3
Molecular Weight270.17 g/mol
Exact Mass269.05
IUPAC Name1-(5-bromo-3-pyridinyl)-1,5-diazocane
SMILESBrc1cncc(N2CCCNCCC2)c1
InChIInChI=1S/C11H16BrN3/c12-10-7-11(9-14-8-10)15-5-1-3-13-4-2-6-15/h7-9,13H,1-6H2
InChIKeyDGINADWRRXVFLH-UHFFFAOYSA-N
XLogP2.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-3-pyridinyl)-1,5-diazocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-1,5-diazocane?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-1,5-diazocane (CID 11615990) is 1-(5-bromo-3-pyridinyl)-1,5-diazocane.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-1,5-diazocane?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-1,5-diazocane is Brc1cncc(N2CCCNCCC2)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-1,5-diazocane?
The InChIKey is DGINADWRRXVFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3/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-bromo-3-pyridinyl)-1,5-diazocane?
1-(5-bromo-3-pyridinyl)-1,5-diazocane has a molecular weight of 270.17 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-1,5-diazocane is sourced from PubChem (CID 11615990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).