3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane

C9H15Br2N — CID 71334492

IUPAC3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane
SMILESBrCC(Br)C1CN2CCC1CC2
InChIInChI=1S/C9H15Br2N/c10-5-9(11)8-6-12-3-1-7(8)2-4-12/h7-9H,1-6H2
InChIKeyPXIKJZPRJYBXGQ-UHFFFAOYSA-N
MW297.03 g/mol
LogP2.49
Rot. Bonds2

About 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane

3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane (PubChem CID 71334492) has the molecular formula C9H15Br2N and a molecular weight of 297.03 g/mol. Its IUPAC name is 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane
PubChem CID71334492
Molecular FormulaC9H15Br2N
Molecular Weight297.03 g/mol
Exact Mass294.96
IUPAC Name3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane
SMILESBrCC(Br)C1CN2CCC1CC2
InChIInChI=1S/C9H15Br2N/c10-5-9(11)8-6-12-3-1-7(8)2-4-12/h7-9H,1-6H2
InChIKeyPXIKJZPRJYBXGQ-UHFFFAOYSA-N
XLogP2.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.03
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-3-bromo-1-azabicyclo[2.2.2]octane
CID 51885065
3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride
CID 19798332
(2S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxybutanoic acid
CID 163629612
2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,6-dichlorophenyl)ethanamine
CID 83975293
(3R)-3-nitroso-1-azabicyclo[2.2.2]octane
CID 122592122
2-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 83972707
2-(1-azabicyclo[2.2.2]octan-3-yl)-N-methylethanamine
CID 22404823
N-(2-methylpropoxy)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364802
methane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
CID 158724020
1-azabicyclo[2.2.2]octan-3-ol;dihydrochloride
CID 141361926
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylamino)butan-1-ol
CID 104868776
3-(piperidin-4-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 86262815

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane (CID 71334492) is 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane is BrCC(Br)C1CN2CCC1CC2.
What is the InChIKey of 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is PXIKJZPRJYBXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br2N/c10-5-9(11)8-6-12-3-1-7(8)2-4-12/h7-9H,1-6H2.
What are the key properties of 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane?
3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 297.03 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dibromoethyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 71334492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).