2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

C6H11IN4 — CID 90996025

IUPAC2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
SMILESIC1N2CN3CN(C2)CN1C3
InChIInChI=1S/C6H11IN4/c7-6-10-2-8-1-9(4-10)5-11(6)3-8/h6H,1-5H2
InChIKeyJYPGWSBBPWLTJZ-UHFFFAOYSA-N
MW266.09 g/mol
LogP-0.26
Rot. Bonds

About 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane (PubChem CID 90996025) has the molecular formula C6H11IN4 and a molecular weight of 266.09 g/mol. Its IUPAC name is 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
PubChem CID90996025
Molecular FormulaC6H11IN4
Molecular Weight266.09 g/mol
Exact Mass266.00
IUPAC Name2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
SMILESIC1N2CN3CN(C2)CN1C3
InChIInChI=1S/C6H11IN4/c7-6-10-2-8-1-9(4-10)5-11(6)3-8/h6H,1-5H2
InChIKeyJYPGWSBBPWLTJZ-UHFFFAOYSA-N
XLogP-0.26
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane (CID 90996025) is 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane is IC1N2CN3CN(C2)CN1C3.
What is the InChIKey of 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The InChIKey is JYPGWSBBPWLTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IN4/c7-6-10-2-8-1-9(4-10)5-11(6)3-8/h6H,1-5H2.
What are the key properties of 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane has a molecular weight of 266.09 g/mol, XLogP of -0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 90996025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).