1-bromo-2-diazobicyclo[2.2.2]octane

C8H11BrN2 — CID 18758399

IUPAC1-bromo-2-diazobicyclo[2.2.2]octane
SMILES[N-]=[N+]=C1CC2CCC1(Br)CC2
InChIInChI=1S/C8H11BrN2/c9-8-3-1-6(2-4-8)5-7(8)11-10/h6H,1-5H2
InChIKeyJPFREGBMWGGASI-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.38
Rot. Bonds

About 1-bromo-2-diazobicyclo[2.2.2]octane

1-bromo-2-diazobicyclo[2.2.2]octane (PubChem CID 18758399) has the molecular formula C8H11BrN2 and a molecular weight of 215.09 g/mol. Its IUPAC name is 1-bromo-2-diazobicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-bromo-2-diazobicyclo[2.2.2]octane
PubChem CID18758399
Molecular FormulaC8H11BrN2
Molecular Weight215.09 g/mol
Exact Mass214.01
IUPAC Name1-bromo-2-diazobicyclo[2.2.2]octane
SMILES[N-]=[N+]=C1CC2CCC1(Br)CC2
InChIInChI=1S/C8H11BrN2/c9-8-3-1-6(2-4-8)5-7(8)11-10/h6H,1-5H2
InChIKeyJPFREGBMWGGASI-UHFFFAOYSA-N
XLogP2.38
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 1-bromo-2-diazobicyclo[2.2.2]octane?
The IUPAC name of 1-bromo-2-diazobicyclo[2.2.2]octane (CID 18758399) is 1-bromo-2-diazobicyclo[2.2.2]octane.
What is the SMILES notation for 1-bromo-2-diazobicyclo[2.2.2]octane?
The canonical SMILES for 1-bromo-2-diazobicyclo[2.2.2]octane is [N-]=[N+]=C1CC2CCC1(Br)CC2.
What is the InChIKey of 1-bromo-2-diazobicyclo[2.2.2]octane?
The InChIKey is JPFREGBMWGGASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2/c9-8-3-1-6(2-4-8)5-7(8)11-10/h6H,1-5H2.
What are the key properties of 1-bromo-2-diazobicyclo[2.2.2]octane?
1-bromo-2-diazobicyclo[2.2.2]octane has a molecular weight of 215.09 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-diazobicyclo[2.2.2]octane is sourced from PubChem (CID 18758399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).