1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one

C15H26ClNO — CID 55235661

IUPAC1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C15H26ClNO/c1-3-5-6-11(4-2)15(18)17-13-7-8-14(17)10-12(16)9-13/h11-14H,3-10H2,1-2H3
InChIKeyLSHOZRIFYZIYNZ-UHFFFAOYSA-N
MW271.83 g/mol
LogP3.96
Rot. Bonds5

About 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one

1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one (PubChem CID 55235661) has the molecular formula C15H26ClNO and a molecular weight of 271.83 g/mol. Its IUPAC name is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one
PubChem CID55235661
Molecular FormulaC15H26ClNO
Molecular Weight271.83 g/mol
Exact Mass271.17
IUPAC Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C15H26ClNO/c1-3-5-6-11(4-2)15(18)17-13-7-8-14(17)10-12(16)9-13/h11-14H,3-10H2,1-2H3
InChIKeyLSHOZRIFYZIYNZ-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.83
LogP ≤ 53.96
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-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one?
The IUPAC name of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one (CID 55235661) is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one?
The InChIKey is LSHOZRIFYZIYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO/c1-3-5-6-11(4-2)15(18)17-13-7-8-14(17)10-12(16)9-13/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one?
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylhexan-1-one has a molecular weight of 271.83 g/mol, XLogP of 3.96, 5 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)-2-ethylhexan-1-one is sourced from PubChem (CID 55235661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).