1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane

C9H16N2O — CID 18411877

IUPAC1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane
SMILES[O-][N+]12CC3CNC(CC(C3)C1)C2
InChIInChI=1S/C9H16N2O/c12-11-4-7-1-8(5-11)3-10-9(2-7)6-11/h7-10H,1-6H2
InChIKeyDXUGHCRBORXGHM-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.31
Rot. Bonds

About 1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane

1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane (PubChem CID 18411877) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane.

Molecular Properties

Compound Name1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane
PubChem CID18411877
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane
SMILES[O-][N+]12CC3CNC(CC(C3)C1)C2
InChIInChI=1S/C9H16N2O/c12-11-4-7-1-8(5-11)3-10-9(2-7)6-11/h7-10H,1-6H2
InChIKeyDXUGHCRBORXGHM-UHFFFAOYSA-N
XLogP0.31
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane?
The IUPAC name of 1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane (CID 18411877) is 1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane.
What is the SMILES notation for 1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane?
The canonical SMILES for 1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane is [O-][N+]12CC3CNC(CC(C3)C1)C2.
What is the InChIKey of 1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane?
The InChIKey is DXUGHCRBORXGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c12-11-4-7-1-8(5-11)3-10-9(2-7)6-11/h7-10H,1-6H2.
What are the key properties of 1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane?
1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane has a molecular weight of 168.24 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-aza-1-azoniatricyclo[4.3.1.13,8]undecane is sourced from PubChem (CID 18411877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).