2-azabicyclo[2.2.2]oct-5-en-3-one

C7H9NO — CID 55285700

IUPAC2-azabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1NC2C=CC1CC2
InChIInChI=1S/C7H9NO/c9-7-5-1-3-6(8-7)4-2-5/h1,3,5-6H,2,4H2,(H,8,9)
InChIKeyZIGCILRNWVQSNC-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.45
Rot. Bonds

About 2-azabicyclo[2.2.2]oct-5-en-3-one

2-azabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 55285700) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]oct-5-en-3-one
PubChem CID55285700
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-azabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1NC2C=CC1CC2
InChIInChI=1S/C7H9NO/c9-7-5-1-3-6(8-7)4-2-5/h1,3,5-6H,2,4H2,(H,8,9)
InChIKeyZIGCILRNWVQSNC-UHFFFAOYSA-N
XLogP0.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of 2-azabicyclo[2.2.2]oct-5-en-3-one (CID 55285700) is 2-azabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for 2-azabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for 2-azabicyclo[2.2.2]oct-5-en-3-one is O=C1NC2C=CC1CC2.
What is the InChIKey of 2-azabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is ZIGCILRNWVQSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-7-5-1-3-6(8-7)4-2-5/h1,3,5-6H,2,4H2,(H,8,9).
What are the key properties of 2-azabicyclo[2.2.2]oct-5-en-3-one?
2-azabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 123.15 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 55285700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).