3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid

C9H16NO2+ — CID 134859907

IUPAC3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(O)C1CC2C[NH2+]CC(C2)C1
InChIInChI=1S/C9H15NO2/c11-9(12)8-2-6-1-7(3-8)5-10-4-6/h6-8,10H,1-5H2,(H,11,12)/p+1
InChIKeyDFKCADTTWYPQCP-UHFFFAOYSA-O
MW170.23 g/mol
LogP-0.32
Rot. Bonds1

About 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid

3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 134859907) has the molecular formula C9H16NO2+ and a molecular weight of 170.23 g/mol. Its IUPAC name is 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID134859907
Molecular FormulaC9H16NO2+
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESO=C(O)C1CC2C[NH2+]CC(C2)C1
InChIInChI=1S/C9H15NO2/c11-9(12)8-2-6-1-7(3-8)5-10-4-6/h6-8,10H,1-5H2,(H,11,12)/p+1
InChIKeyDFKCADTTWYPQCP-UHFFFAOYSA-O
XLogP-0.32
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid (CID 134859907) is 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid is O=C(O)C1CC2C[NH2+]CC(C2)C1.
What is the InChIKey of 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is DFKCADTTWYPQCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO2/c11-9(12)8-2-6-1-7(3-8)5-10-4-6/h6-8,10H,1-5H2,(H,11,12)/p+1.
What are the key properties of 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid?
3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 170.23 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azoniabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 134859907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).