3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

C11H10BrNO2 — CID 84808181

IUPAC3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1c1ccc(Br)cc1)O2
InChIInChI=1S/C11H10BrNO2/c12-7-1-3-8(4-2-7)13-6-9-5-10(15-9)11(13)14/h1-4,9-10H,5-6H2
InChIKeyMZWUWKVMKYTQPT-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.95
Rot. Bonds1

About 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84808181) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84808181
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1c1ccc(Br)cc1)O2
InChIInChI=1S/C11H10BrNO2/c12-7-1-3-8(4-2-7)13-6-9-5-10(15-9)11(13)14/h1-4,9-10H,5-6H2
InChIKeyMZWUWKVMKYTQPT-UHFFFAOYSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (CID 84808181) is 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is O=C1C2CC(CN1c1ccc(Br)cc1)O2.
What is the InChIKey of 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is MZWUWKVMKYTQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-7-1-3-8(4-2-7)13-6-9-5-10(15-9)11(13)14/h1-4,9-10H,5-6H2.
What are the key properties of 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 268.11 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84808181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).