4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one

C7H9Cl2NO — CID 14357432

IUPAC4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one
SMILESO=C1CC2CCC(Cl)C1N2Cl
InChIInChI=1S/C7H9Cl2NO/c8-5-2-1-4-3-6(11)7(5)10(4)9/h4-5,7H,1-3H2
InChIKeyBAOBFKNQQQAUSM-UHFFFAOYSA-N
MW194.06 g/mol
LogP1.55
Rot. Bonds

About 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one

4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one (PubChem CID 14357432) has the molecular formula C7H9Cl2NO and a molecular weight of 194.06 g/mol. Its IUPAC name is 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one
PubChem CID14357432
Molecular FormulaC7H9Cl2NO
Molecular Weight194.06 g/mol
Exact Mass193.01
IUPAC Name4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one
SMILESO=C1CC2CCC(Cl)C1N2Cl
InChIInChI=1S/C7H9Cl2NO/c8-5-2-1-4-3-6(11)7(5)10(4)9/h4-5,7H,1-3H2
InChIKeyBAOBFKNQQQAUSM-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.06
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-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 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one?
The IUPAC name of 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one (CID 14357432) is 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one.
What is the SMILES notation for 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one?
The canonical SMILES for 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one is O=C1CC2CCC(Cl)C1N2Cl.
What is the InChIKey of 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one?
The InChIKey is BAOBFKNQQQAUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2NO/c8-5-2-1-4-3-6(11)7(5)10(4)9/h4-5,7H,1-3H2.
What are the key properties of 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one?
4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one has a molecular weight of 194.06 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dichloro-8-azabicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 14357432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).