3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane

C11H12BrN3O3 — CID 66369355

IUPAC3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CC2CCC(C1)O2
InChIInChI=1S/C11H12BrN3O3/c12-7-3-10(15(16)17)11(13-4-7)14-5-8-1-2-9(6-14)18-8/h3-4,8-9H,1-2,5-6H2
InChIKeySSWDJGOTMHOJJX-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.12
Rot. Bonds2

About 3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66369355) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66369355
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=[N+]([O-])c1cc(Br)cnc1N1CC2CCC(C1)O2
InChIInChI=1S/C11H12BrN3O3/c12-7-3-10(15(16)17)11(13-4-7)14-5-8-1-2-9(6-14)18-8/h3-4,8-9H,1-2,5-6H2
InChIKeySSWDJGOTMHOJJX-UHFFFAOYSA-N
XLogP2.12
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.12
H-Bond Donors ≤ 50
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-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 66369355) is 3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane is O=[N+]([O-])c1cc(Br)cnc1N1CC2CCC(C1)O2.
What is the InChIKey of 3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is SSWDJGOTMHOJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c12-7-3-10(15(16)17)11(13-4-7)14-5-8-1-2-9(6-14)18-8/h3-4,8-9H,1-2,5-6H2.
What are the key properties of 3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 314.14 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66369355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).