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

C12H12BrNO2 — CID 84812247

IUPAC3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1Cc1ccccc1Br)O2
InChIInChI=1S/C12H12BrNO2/c13-10-4-2-1-3-8(10)6-14-7-9-5-11(16-9)12(14)15/h1-4,9,11H,5-7H2
InChIKeyGFISMOBUYONRJR-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.95
Rot. Bonds2

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

3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84812247) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84812247
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1C2CC(CN1Cc1ccccc1Br)O2
InChIInChI=1S/C12H12BrNO2/c13-10-4-2-1-3-8(10)6-14-7-9-5-11(16-9)12(14)15/h1-4,9,11H,5-7H2
InChIKeyGFISMOBUYONRJR-UHFFFAOYSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (CID 84812247) is 3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is O=C1C2CC(CN1Cc1ccccc1Br)O2.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is GFISMOBUYONRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-10-4-2-1-3-8(10)6-14-7-9-5-11(16-9)12(14)15/h1-4,9,11H,5-7H2.
What are the key properties of 3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 282.14 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84812247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).