1-azoniabicyclo[2.2.2]octan-2-one

C7H12NO+ — CID 102187490

IUPAC1-azoniabicyclo[2.2.2]octan-2-one
SMILESO=C1CC2CC[NH+]1CC2
InChIInChI=1S/C7H11NO/c9-7-5-6-1-3-8(7)4-2-6/h6H,1-5H2/p+1
InChIKeyFJXLZNSVOSVTPH-UHFFFAOYSA-O
MW126.18 g/mol
LogP-0.79
Rot. Bonds

About 1-azoniabicyclo[2.2.2]octan-2-one

1-azoniabicyclo[2.2.2]octan-2-one (PubChem CID 102187490) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-2-one
PubChem CID102187490
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Name1-azoniabicyclo[2.2.2]octan-2-one
SMILESO=C1CC2CC[NH+]1CC2
InChIInChI=1S/C7H11NO/c9-7-5-6-1-3-8(7)4-2-6/h6H,1-5H2/p+1
InChIKeyFJXLZNSVOSVTPH-UHFFFAOYSA-O
XLogP-0.79
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-2-one?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-2-one (CID 102187490) is 1-azoniabicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-2-one?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-2-one is O=C1CC2CC[NH+]1CC2.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-2-one?
The InChIKey is FJXLZNSVOSVTPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO/c9-7-5-6-1-3-8(7)4-2-6/h6H,1-5H2/p+1.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-2-one?
1-azoniabicyclo[2.2.2]octan-2-one has a molecular weight of 126.18 g/mol, XLogP of -0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 102187490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).