2-diazobicyclo[2.2.2]octane

C8H12N2 — CID 15079921

IUPAC2-diazobicyclo[2.2.2]octane
SMILES[N-]=[N+]=C1CC2CCC1CC2
InChIInChI=1S/C8H12N2/c9-10-8-5-6-1-3-7(8)4-2-6/h6-7H,1-5H2
InChIKeyCWRORZJYSUFYHO-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.87
Rot. Bonds

About 2-diazobicyclo[2.2.2]octane

2-diazobicyclo[2.2.2]octane (PubChem CID 15079921) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2-diazobicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-diazobicyclo[2.2.2]octane
PubChem CID15079921
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2-diazobicyclo[2.2.2]octane
SMILES[N-]=[N+]=C1CC2CCC1CC2
InChIInChI=1S/C8H12N2/c9-10-8-5-6-1-3-7(8)4-2-6/h6-7H,1-5H2
InChIKeyCWRORZJYSUFYHO-UHFFFAOYSA-N
XLogP1.87
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazobicyclo[2.2.2]octane?
The IUPAC name of 2-diazobicyclo[2.2.2]octane (CID 15079921) is 2-diazobicyclo[2.2.2]octane.
What is the SMILES notation for 2-diazobicyclo[2.2.2]octane?
The canonical SMILES for 2-diazobicyclo[2.2.2]octane is [N-]=[N+]=C1CC2CCC1CC2.
What is the InChIKey of 2-diazobicyclo[2.2.2]octane?
The InChIKey is CWRORZJYSUFYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c9-10-8-5-6-1-3-7(8)4-2-6/h6-7H,1-5H2.
What are the key properties of 2-diazobicyclo[2.2.2]octane?
2-diazobicyclo[2.2.2]octane has a molecular weight of 136.20 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazobicyclo[2.2.2]octane is sourced from PubChem (CID 15079921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).