5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one

C13H14ClNO — CID 84797845

IUPAC5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1NCC2(Cc3cccc(Cl)c3)CC1C2
InChIInChI=1S/C13H14ClNO/c14-11-3-1-2-9(4-11)5-13-6-10(7-13)12(16)15-8-13/h1-4,10H,5-8H2,(H,15,16)
InChIKeyWEXIFNCZYKOBBE-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.41
Rot. Bonds2

About 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one

5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84797845) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84797845
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one
SMILESO=C1NCC2(Cc3cccc(Cl)c3)CC1C2
InChIInChI=1S/C13H14ClNO/c14-11-3-1-2-9(4-11)5-13-6-10(7-13)12(16)15-8-13/h1-4,10H,5-8H2,(H,15,16)
InChIKeyWEXIFNCZYKOBBE-UHFFFAOYSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one (CID 84797845) is 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one is O=C1NCC2(Cc3cccc(Cl)c3)CC1C2.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is WEXIFNCZYKOBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-11-3-1-2-9(4-11)5-13-6-10(7-13)12(16)15-8-13/h1-4,10H,5-8H2,(H,15,16).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one?
5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 235.71 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84797845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).