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

C11H9BrN2O3 — CID 102820742

IUPAC3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1cc(Br)ccn1
InChIInChI=1S/C11H9BrN2O3/c12-6-3-4-13-9(5-6)14-10(15)7-1-2-8(17-7)11(14)16/h3-5,7-8H,1-2H2
InChIKeyUCTKTIVSKZXKOO-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.26
Rot. Bonds1

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

3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102820742) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102820742
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1cc(Br)ccn1
InChIInChI=1S/C11H9BrN2O3/c12-6-3-4-13-9(5-6)14-10(15)7-1-2-8(17-7)11(14)16/h3-5,7-8H,1-2H2
InChIKeyUCTKTIVSKZXKOO-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102820742) is 3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(O2)C(=O)N1c1cc(Br)ccn1.
What is the InChIKey of 3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is UCTKTIVSKZXKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-6-3-4-13-9(5-6)14-10(15)7-1-2-8(17-7)11(14)16/h3-5,7-8H,1-2H2.
What are the key properties of 3-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(4-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-(4-bromo-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102820742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).