4-ethenyl-1-azabicyclo[2.2.2]octane;hydron

C9H16N+ — CID 131854302

IUPAC4-ethenyl-1-azabicyclo[2.2.2]octane;hydron
SMILESC=CC12CCN(CC1)CC2.[H+]
InChIInChI=1S/C9H15N/c1-2-9-3-6-10(7-4-9)8-5-9/h2H,1,3-8H2/p+1
InChIKeyCZBKLGBIRBXUCK-UHFFFAOYSA-O
MW138.23 g/mol
LogP1.77
Rot. Bonds1

About 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron

4-ethenyl-1-azabicyclo[2.2.2]octane;hydron (PubChem CID 131854302) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron.

Molecular Properties

Compound Name4-ethenyl-1-azabicyclo[2.2.2]octane;hydron
PubChem CID131854302
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Name4-ethenyl-1-azabicyclo[2.2.2]octane;hydron
SMILESC=CC12CCN(CC1)CC2.[H+]
InChIInChI=1S/C9H15N/c1-2-9-3-6-10(7-4-9)8-5-9/h2H,1,3-8H2/p+1
InChIKeyCZBKLGBIRBXUCK-UHFFFAOYSA-O
XLogP1.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
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 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron?
The IUPAC name of 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron (CID 131854302) is 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron.
What is the SMILES notation for 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron?
The canonical SMILES for 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron is C=CC12CCN(CC1)CC2.[H+].
What is the InChIKey of 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron?
The InChIKey is CZBKLGBIRBXUCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N/c1-2-9-3-6-10(7-4-9)8-5-9/h2H,1,3-8H2/p+1.
What are the key properties of 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron?
4-ethenyl-1-azabicyclo[2.2.2]octane;hydron has a molecular weight of 138.23 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-azabicyclo[2.2.2]octane;hydron is sourced from PubChem (CID 131854302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).