1-azoniabicyclo[2.2.2]octan-3-one chloride

C7H12ClNO — CID 11051964

IUPAC1-azoniabicyclo[2.2.2]octan-3-one chloride
SMILESO=C1C[NH+]2CCC1CC2.[Cl-]
InChIInChI=1S/C7H11NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6H,1-5H2;1H
InChIKeyRFDPHKHXPMDJJD-UHFFFAOYSA-N
MW161.63 g/mol
LogP-4.13
Rot. Bonds

About 1-azoniabicyclo[2.2.2]octan-3-one chloride

1-azoniabicyclo[2.2.2]octan-3-one chloride (PubChem CID 11051964) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-one chloride.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-one chloride
PubChem CID11051964
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-one chloride
SMILESO=C1C[NH+]2CCC1CC2.[Cl-]
InChIInChI=1S/C7H11NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6H,1-5H2;1H
InChIKeyRFDPHKHXPMDJJD-UHFFFAOYSA-N
XLogP-4.13
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 5-4.13
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-3-one chloride?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-one chloride (CID 11051964) is 1-azoniabicyclo[2.2.2]octan-3-one chloride.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-one chloride?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-one chloride is O=C1C[NH+]2CCC1CC2.[Cl-].
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-one chloride?
The InChIKey is RFDPHKHXPMDJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6H,1-5H2;1H.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-one chloride?
1-azoniabicyclo[2.2.2]octan-3-one chloride has a molecular weight of 161.63 g/mol, XLogP of -4.13, 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-3-one chloride is sourced from PubChem (CID 11051964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).