3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane

C12H15N3O3 — CID 114199741

IUPAC3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cnccc1OC1CC2CCC(C1)N2
InChIInChI=1S/C12H15N3O3/c16-15(17)11-7-13-4-3-12(11)18-10-5-8-1-2-9(6-10)14-8/h3-4,7-10,14H,1-2,5-6H2
InChIKeyQXHKMLHMUHEEPZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.65
Rot. Bonds3

About 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane

3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane (PubChem CID 114199741) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane
PubChem CID114199741
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cnccc1OC1CC2CCC(C1)N2
InChIInChI=1S/C12H15N3O3/c16-15(17)11-7-13-4-3-12(11)18-10-5-8-1-2-9(6-10)14-8/h3-4,7-10,14H,1-2,5-6H2
InChIKeyQXHKMLHMUHEEPZ-UHFFFAOYSA-N
XLogP1.65
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane (CID 114199741) is 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane is O=[N+]([O-])c1cnccc1OC1CC2CCC(C1)N2.
What is the InChIKey of 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is QXHKMLHMUHEEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-15(17)11-7-13-4-3-12(11)18-10-5-8-1-2-9(6-10)14-8/h3-4,7-10,14H,1-2,5-6H2.
What are the key properties of 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane?
3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 249.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-4-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 114199741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).