2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone

C13H14BrNO2 — CID 122160465

IUPAC2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
SMILESO=C(Cc1ccccc1Br)N1CC2CC1CO2
InChIInChI=1S/C13H14BrNO2/c14-12-4-2-1-3-9(12)5-13(16)15-7-11-6-10(15)8-17-11/h1-4,10-11H,5-8H2
InChIKeyCDIUVKSKHPYJTB-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.99
Rot. Bonds2

About 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone

2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone (PubChem CID 122160465) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
PubChem CID122160465
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone
SMILESO=C(Cc1ccccc1Br)N1CC2CC1CO2
InChIInChI=1S/C13H14BrNO2/c14-12-4-2-1-3-9(12)5-13(16)15-7-11-6-10(15)8-17-11/h1-4,10-11H,5-8H2
InChIKeyCDIUVKSKHPYJTB-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone (CID 122160465) is 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone is O=C(Cc1ccccc1Br)N1CC2CC1CO2.
What is the InChIKey of 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
The InChIKey is CDIUVKSKHPYJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-12-4-2-1-3-9(12)5-13(16)15-7-11-6-10(15)8-17-11/h1-4,10-11H,5-8H2.
What are the key properties of 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone?
2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone has a molecular weight of 296.16 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethanone is sourced from PubChem (CID 122160465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).