1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone

C10H16ClNO — CID 14331

IUPAC1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone
SMILESO=C(CCl)N1CC2CCC(CC2)C1
InChIInChI=1S/C10H16ClNO/c11-5-10(13)12-6-8-1-2-9(7-12)4-3-8/h8-9H,1-7H2
InChIKeyOZKJSYJSHRYFEH-UHFFFAOYSA-N
MW201.70 g/mol
LogP1.87
Rot. Bonds1

About 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone

1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone (PubChem CID 14331) has the molecular formula C10H16ClNO and a molecular weight of 201.70 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone
PubChem CID14331
Molecular FormulaC10H16ClNO
Molecular Weight201.70 g/mol
Exact Mass201.09
IUPAC Name1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone
SMILESO=C(CCl)N1CC2CCC(CC2)C1
InChIInChI=1S/C10H16ClNO/c11-5-10(13)12-6-8-1-2-9(7-12)4-3-8/h8-9H,1-7H2
InChIKeyOZKJSYJSHRYFEH-UHFFFAOYSA-N
XLogP1.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone?
The IUPAC name of 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone (CID 14331) is 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone.
What is the SMILES notation for 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone?
The canonical SMILES for 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone is O=C(CCl)N1CC2CCC(CC2)C1.
What is the InChIKey of 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone?
The InChIKey is OZKJSYJSHRYFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO/c11-5-10(13)12-6-8-1-2-9(7-12)4-3-8/h8-9H,1-7H2.
What are the key properties of 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone?
1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone has a molecular weight of 201.70 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.2.2]nonan-3-yl)-2-chloroethanone is sourced from PubChem (CID 14331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).