tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate

C15H20NO2+ — CID 91468383

IUPACtert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate
SMILESCC(C)(C)OC(=O)[N+]12CC=CC=C1C1C=CC2C1
InChIInChI=1S/C15H20NO2/c1-15(2,3)18-14(17)16-9-5-4-6-13(16)11-7-8-12(16)10-11/h4-8,11-12H,9-10H2,1-3H3/q+1
InChIKeyMUDYSYIEFKZMGS-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.15
Rot. Bonds

About tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate

tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate (PubChem CID 91468383) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate
PubChem CID91468383
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Nametert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate
SMILESCC(C)(C)OC(=O)[N+]12CC=CC=C1C1C=CC2C1
InChIInChI=1S/C15H20NO2/c1-15(2,3)18-14(17)16-9-5-4-6-13(16)11-7-8-12(16)10-11/h4-8,11-12H,9-10H2,1-3H3/q+1
InChIKeyMUDYSYIEFKZMGS-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate?
The IUPAC name of tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate (CID 91468383) is tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate.
What is the SMILES notation for tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate?
The canonical SMILES for tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate is CC(C)(C)OC(=O)[N+]12CC=CC=C1C1C=CC2C1.
What is the InChIKey of tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate?
The InChIKey is MUDYSYIEFKZMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO2/c1-15(2,3)18-14(17)16-9-5-4-6-13(16)11-7-8-12(16)10-11/h4-8,11-12H,9-10H2,1-3H3/q+1.
What are the key properties of tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate?
tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate has a molecular weight of 246.33 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-azoniatricyclo[6.2.1.02,7]undeca-4,6,9-triene-2-carboxylate is sourced from PubChem (CID 91468383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).