1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one

C12H20ClNO — CID 63762412

IUPAC1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
SMILESCCCCC(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C12H20ClNO/c1-2-3-4-12(15)14-10-5-6-11(14)8-9(13)7-10/h9-11H,2-8H2,1H3
InChIKeyZTAPTIVOIRPBJC-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.94
Rot. Bonds3

About 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one

1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one (PubChem CID 63762412) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one.

Molecular Properties

Compound Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
PubChem CID63762412
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one
SMILESCCCCC(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C12H20ClNO/c1-2-3-4-12(15)14-10-5-6-11(14)8-9(13)7-10/h9-11H,2-8H2,1H3
InChIKeyZTAPTIVOIRPBJC-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-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 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one?
The IUPAC name of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one (CID 63762412) is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one.
What is the SMILES notation for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one?
The canonical SMILES for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one is CCCCC(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one?
The InChIKey is ZTAPTIVOIRPBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO/c1-2-3-4-12(15)14-10-5-6-11(14)8-9(13)7-10/h9-11H,2-8H2,1H3.
What are the key properties of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one?
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one has a molecular weight of 229.75 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)pentan-1-one is sourced from PubChem (CID 63762412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).