3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one

C12H12BrNO2 — CID 115009765

IUPAC3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1C2C(CO)C2CN1c1ccccc1Br
InChIInChI=1S/C12H12BrNO2/c13-9-3-1-2-4-10(9)14-5-7-8(6-15)11(7)12(14)16/h1-4,7-8,11,15H,5-6H2
InChIKeyWYWIEQGMNHOOBU-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.65
Rot. Bonds2

About 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one

3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 115009765) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID115009765
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESO=C1C2C(CO)C2CN1c1ccccc1Br
InChIInChI=1S/C12H12BrNO2/c13-9-3-1-2-4-10(9)14-5-7-8(6-15)11(7)12(14)16/h1-4,7-8,11,15H,5-6H2
InChIKeyWYWIEQGMNHOOBU-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(hydroxymethyl)-3-phenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 115009727
3-(2-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011572
6-(aminomethyl)-3-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009760
3-(2-bromophenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011660
1-(2-bromophenyl)-3-(hydroxymethyl)-4,5-dimethyl-1,4-diazepan-2-one
CID 84608108
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
5-(aminomethyl)-3-(2-bromophenyl)-1,3-oxazolidin-2-one
CID 82023132
(1R,2R,6S,7R)-4-(2-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98124773
1-(2-bromophenyl)-3-(2-hydroxyethyl)-5,5-dimethylpiperazin-2-one
CID 84607837
4-(2-bromophenyl)-6-(3-hydroxypropyl)morpholin-3-one
CID 117008868
3-(2-bromophenyl)-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 115063936
5-(2-aminoethyl)-3-(2-bromophenyl)-1,3-oxazolidin-2-one
CID 115003408

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 115009765) is 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one is O=C1C2C(CO)C2CN1c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is WYWIEQGMNHOOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-9-3-1-2-4-10(9)14-5-7-8(6-15)11(7)12(14)16/h1-4,7-8,11,15H,5-6H2.
What are the key properties of 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one?
3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 282.14 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 115009765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).