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

C13H14BrNO2 — CID 84815593

IUPAC3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1CCc1ccccc1Br)O2
InChIInChI=1S/C13H14BrNO2/c14-11-4-2-1-3-9(11)5-6-15-8-10-7-12(17-10)13(15)16/h1-4,10,12H,5-8H2
InChIKeyLATPNBICYFXXIA-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.99
Rot. Bonds3

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

3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84815593) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84815593
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1CCc1ccccc1Br)O2
InChIInChI=1S/C13H14BrNO2/c14-11-4-2-1-3-9(11)5-6-15-8-10-7-12(17-10)13(15)16/h1-4,10,12H,5-8H2
InChIKeyLATPNBICYFXXIA-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (CID 84815593) is 3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is O=C1C2CC(CN1CCc1ccccc1Br)O2.
What is the InChIKey of 3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is LATPNBICYFXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-11-4-2-1-3-9(11)5-6-15-8-10-7-12(17-10)13(15)16/h1-4,10,12H,5-8H2.
What are the key properties of 3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 296.16 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)ethyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84815593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).