1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide

C12H20INO — CID 165339994

IUPAC1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide
SMILESCC(=O)C1=CCC[C@@H]2CC[C@H]1[N+]2(C)C.[I-]
InChIInChI=1S/C12H20NO.HI/c1-9(14)11-6-4-5-10-7-8-12(11)13(10,2)3;/h6,10,12H,4-5,7-8H2,1-3H3;1H/q+1;/p-1/t10-,12-;/m1./s1
InChIKeyULFPCIFJWKJUKE-MHDYBILJSA-M
MW321.20 g/mol
LogP-1.09
Rot. Bonds1

About 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide

1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide (PubChem CID 165339994) has the molecular formula C12H20INO and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide.

Molecular Properties

Compound Name1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide
PubChem CID165339994
Molecular FormulaC12H20INO
Molecular Weight321.20 g/mol
Exact Mass321.06
IUPAC Name1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide
SMILESCC(=O)C1=CCC[C@@H]2CC[C@H]1[N+]2(C)C.[I-]
InChIInChI=1S/C12H20NO.HI/c1-9(14)11-6-4-5-10-7-8-12(11)13(10,2)3;/h6,10,12H,4-5,7-8H2,1-3H3;1H/q+1;/p-1/t10-,12-;/m1./s1
InChIKeyULFPCIFJWKJUKE-MHDYBILJSA-M
XLogP-1.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide?
The IUPAC name of 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide (CID 165339994) is 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide.
What is the SMILES notation for 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide?
The canonical SMILES for 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide is CC(=O)C1=CCC[C@@H]2CC[C@H]1[N+]2(C)C.[I-].
What is the InChIKey of 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide?
The InChIKey is ULFPCIFJWKJUKE-MHDYBILJSA-M. The full InChI is InChI=1S/C12H20NO.HI/c1-9(14)11-6-4-5-10-7-8-12(11)13(10,2)3;/h6,10,12H,4-5,7-8H2,1-3H3;1H/q+1;/p-1/t10-,12-;/m1./s1.
What are the key properties of 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide?
1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide has a molecular weight of 321.20 g/mol, XLogP of -1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-9,9-dimethyl-9-azoniabicyclo[4.2.1]non-2-en-2-yl]ethanone iodide is sourced from PubChem (CID 165339994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).