(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone

C12H13Br2NO2 — CID 80678409

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H13Br2NO2/c13-7-5-8-1-2-9(6-7)15(8)12(16)10-3-4-11(14)17-10/h3-4,7-9H,1-2,5-6H2
InChIKeyWWELTDDDOFKFIM-UHFFFAOYSA-N
MW363.05 g/mol
LogP3.57
Rot. Bonds1

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone (PubChem CID 80678409) has the molecular formula C12H13Br2NO2 and a molecular weight of 363.05 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone
PubChem CID80678409
Molecular FormulaC12H13Br2NO2
Molecular Weight363.05 g/mol
Exact Mass360.93
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C12H13Br2NO2/c13-7-5-8-1-2-9(6-7)15(8)12(16)10-3-4-11(14)17-10/h3-4,7-9H,1-2,5-6H2
InChIKeyWWELTDDDOFKFIM-UHFFFAOYSA-N
XLogP3.57
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone 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 (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone (CID 80678409) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone is O=C(c1ccc(Br)o1)N1C2CCC1CC(Br)C2.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone?
The InChIKey is WWELTDDDOFKFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO2/c13-7-5-8-1-2-9(6-7)15(8)12(16)10-3-4-11(14)17-10/h3-4,7-9H,1-2,5-6H2.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone has a molecular weight of 363.05 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 80678409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).