1-(6-bromo-3-pyridinyl)-1,5-diazocane

C11H16BrN3 — CID 11516571

IUPAC1-(6-bromo-3-pyridinyl)-1,5-diazocane
SMILESBrc1ccc(N2CCCNCCC2)cn1
InChIInChI=1S/C11H16BrN3/c12-11-4-3-10(9-14-11)15-7-1-5-13-6-2-8-15/h3-4,9,13H,1-2,5-8H2
InChIKeyRKHOYJFLFFRBNN-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.03
Rot. Bonds1

About 1-(6-bromo-3-pyridinyl)-1,5-diazocane

1-(6-bromo-3-pyridinyl)-1,5-diazocane (PubChem CID 11516571) has the molecular formula C11H16BrN3 and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)-1,5-diazocane.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)-1,5-diazocane
PubChem CID11516571
Molecular FormulaC11H16BrN3
Molecular Weight270.17 g/mol
Exact Mass269.05
IUPAC Name1-(6-bromo-3-pyridinyl)-1,5-diazocane
SMILESBrc1ccc(N2CCCNCCC2)cn1
InChIInChI=1S/C11H16BrN3/c12-11-4-3-10(9-14-11)15-7-1-5-13-6-2-8-15/h3-4,9,13H,1-2,5-8H2
InChIKeyRKHOYJFLFFRBNN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(6-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-(6-bromo-3-pyridinyl)-1,5-diazocane?
The IUPAC name of 1-(6-bromo-3-pyridinyl)-1,5-diazocane (CID 11516571) is 1-(6-bromo-3-pyridinyl)-1,5-diazocane.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)-1,5-diazocane?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)-1,5-diazocane is Brc1ccc(N2CCCNCCC2)cn1.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)-1,5-diazocane?
The InChIKey is RKHOYJFLFFRBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3/c12-11-4-3-10(9-14-11)15-7-1-5-13-6-2-8-15/h3-4,9,13H,1-2,5-8H2.
What are the key properties of 1-(6-bromo-3-pyridinyl)-1,5-diazocane?
1-(6-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-(6-bromo-3-pyridinyl)-1,5-diazocane is sourced from PubChem (CID 11516571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).