1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one

C10H18NO+ — CID 123847315

IUPAC1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one
SMILESCC(=O)C[N+]12CCC(CC1)CC2
InChIInChI=1S/C10H18NO/c1-9(12)8-11-5-2-10(3-6-11)4-7-11/h10H,2-8H2,1H3/q+1
InChIKeyLXCFHPMELVJYQE-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.21
Rot. Bonds2

About 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one

1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one (PubChem CID 123847315) has the molecular formula C10H18NO+ and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one
PubChem CID123847315
Molecular FormulaC10H18NO+
Molecular Weight168.26 g/mol
Exact Mass168.14
IUPAC Name1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one
SMILESCC(=O)C[N+]12CCC(CC1)CC2
InChIInChI=1S/C10H18NO/c1-9(12)8-11-5-2-10(3-6-11)4-7-11/h10H,2-8H2,1H3/q+1
InChIKeyLXCFHPMELVJYQE-UHFFFAOYSA-N
XLogP1.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one?
The IUPAC name of 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one (CID 123847315) is 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one.
What is the SMILES notation for 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one?
The canonical SMILES for 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one is CC(=O)C[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one?
The InChIKey is LXCFHPMELVJYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO/c1-9(12)8-11-5-2-10(3-6-11)4-7-11/h10H,2-8H2,1H3/q+1.
What are the key properties of 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one?
1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one has a molecular weight of 168.26 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one is sourced from PubChem (CID 123847315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).