2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C13H15BrN2O — CID 84815418

IUPAC2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESO=C1C2CC(CN2)N1CCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c14-10-3-1-2-9(6-10)4-5-16-11-7-12(13(16)17)15-8-11/h1-3,6,11-12,15H,4-5,7-8H2
InChIKeyUVWHLAQNBQOUIG-UHFFFAOYSA-N
MW295.18 g/mol
LogP1.56
Rot. Bonds3

About 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 84815418) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID84815418
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESO=C1C2CC(CN2)N1CCc1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c14-10-3-1-2-9(6-10)4-5-16-11-7-12(13(16)17)15-8-11/h1-3,6,11-12,15H,4-5,7-8H2
InChIKeyUVWHLAQNBQOUIG-UHFFFAOYSA-N
XLogP1.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794619
1-[2-(3-bromophenyl)ethyl]piperazine
CID 53407154
1-[2-(3-bromophenyl)ethyl]-5-methyl-4,5-dihydroimidazol-2-amine
CID 135387196
4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one
CID 82308154
1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663110
1-[4-(3-bromophenyl)butyl]pyrrolidine-2,5-dione
CID 53342176
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
CID 95404985
1-[2-(3-bromophenyl)ethyl]piperidin-3-amine
CID 82160236
2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84785427
3-(3-bromophenyl)propanoyl chloride
CID 12607235
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride
CID 173158921

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 84815418) is 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is O=C1C2CC(CN2)N1CCc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is UVWHLAQNBQOUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-10-3-1-2-9(6-10)4-5-16-11-7-12(13(16)17)15-8-11/h1-3,6,11-12,15H,4-5,7-8H2.
What are the key properties of 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 295.18 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 84815418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).