4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one

C13H14BrNO — CID 82277035

IUPAC4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one
SMILESO=C1CC2(c3ccc(Br)cc3)CCN1CC2
InChIInChI=1S/C13H14BrNO/c14-11-3-1-10(2-4-11)13-5-7-15(8-6-13)12(16)9-13/h1-4H,5-9H2
InChIKeyFQEVCMDWRBSNFP-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.71
Rot. Bonds1

About 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one

4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one (PubChem CID 82277035) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one
PubChem CID82277035
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one
SMILESO=C1CC2(c3ccc(Br)cc3)CCN1CC2
InChIInChI=1S/C13H14BrNO/c14-11-3-1-10(2-4-11)13-5-7-15(8-6-13)12(16)9-13/h1-4H,5-9H2
InChIKeyFQEVCMDWRBSNFP-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one?
The IUPAC name of 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one (CID 82277035) is 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one?
The canonical SMILES for 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one is O=C1CC2(c3ccc(Br)cc3)CCN1CC2.
What is the InChIKey of 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one?
The InChIKey is FQEVCMDWRBSNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-11-3-1-10(2-4-11)13-5-7-15(8-6-13)12(16)9-13/h1-4H,5-9H2.
What are the key properties of 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one?
4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one has a molecular weight of 280.16 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-azabicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 82277035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).