3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C11H9BrN2O3 — CID 102689785

IUPAC3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1ccc(Br)cn1
InChIInChI=1S/C11H9BrN2O3/c12-6-1-4-9(13-5-6)14-10(15)7-2-3-8(17-7)11(14)16/h1,4-5,7-8H,2-3H2
InChIKeyHBJUTEVMWKLFJC-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.26
Rot. Bonds1

About 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689785) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689785
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1ccc(Br)cn1
InChIInChI=1S/C11H9BrN2O3/c12-6-1-4-9(13-5-6)14-10(15)7-2-3-8(17-7)11(14)16/h1,4-5,7-8H,2-3H2
InChIKeyHBJUTEVMWKLFJC-UHFFFAOYSA-N
XLogP1.26
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

1-(2-Pyridinyl)-4-(tetrahydro-2-furanylcarbonyl)piperazine
CID 2970509
4-(5-Bromo-2-pyridinyl)morpholine-2-carboxamide
CID 72005277
N-(3-bromo-2-pyridinyl)-4-methylmorpholine-2-carboxamide
CID 71973219
[4-(4-Bromo-2-pyridinyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 86798010
(2S)-N-(5-bromo-2-pyridinyl)-N-ethyl-1,4-dioxane-2-carboxamide
CID 95696783
(2S)-N-(3-bromo-2-pyridinyl)-2-ethoxybutanamide
CID 97095345
(2R)-N-(3-bromo-4-methyl-2-pyridinyl)oxolane-2-carboxamide
CID 126841520
(2S)-N-(3-fluoro-2-pyridinyl)-N-methyloxolane-2-carboxamide
CID 132289397
3-(4-Fluoro-5-propan-2-yl-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octan-2-one
CID 176647568
5-(aminomethyl)-N-(5-fluoro-2-pyridinyl)oxolane-2-carboxamide
CID 80011635
3-(5-Bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 104924593
N-(3-bromo-5-fluoro-2-pyridinyl)oxolane-2-carboxamide
CID 110495743

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689785) is 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(O2)C(=O)N1c1ccc(Br)cn1.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is HBJUTEVMWKLFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-6-1-4-9(13-5-6)14-10(15)7-2-3-8(17-7)11(14)16/h1,4-5,7-8H,2-3H2.
What are the key properties of 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 297.11 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).