8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one

C9H14NO+ — CID 59235750

IUPAC8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one
SMILESC[N+]1(C)C2C=CC1CC(=O)C2
InChIInChI=1S/C9H14NO/c1-10(2)7-3-4-8(10)6-9(11)5-7/h3-4,7-8H,5-6H2,1-2H3/q+1
InChIKeyYYYBRDGECKCMIQ-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.73
Rot. Bonds

About 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one

8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 59235750) has the molecular formula C9H14NO+ and a molecular weight of 152.22 g/mol. Its IUPAC name is 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one
PubChem CID59235750
Molecular FormulaC9H14NO+
Molecular Weight152.22 g/mol
Exact Mass152.11
IUPAC Name8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one
SMILESC[N+]1(C)C2C=CC1CC(=O)C2
InChIInChI=1S/C9H14NO/c1-10(2)7-3-4-8(10)6-9(11)5-7/h3-4,7-8H,5-6H2,1-2H3/q+1
InChIKeyYYYBRDGECKCMIQ-UHFFFAOYSA-N
XLogP0.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one (CID 59235750) is 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one is C[N+]1(C)C2C=CC1CC(=O)C2.
What is the InChIKey of 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is YYYBRDGECKCMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO/c1-10(2)7-3-4-8(10)6-9(11)5-7/h3-4,7-8H,5-6H2,1-2H3/q+1.
What are the key properties of 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one?
8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 152.22 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 59235750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).