2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C16H19NO3 — CID 2857230

IUPAC2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1ccc(C=C2C(=O)C3CCN2CC3)c(OC)c1
InChIInChI=1S/C16H19NO3/c1-19-13-4-3-12(15(10-13)20-2)9-14-16(18)11-5-7-17(14)8-6-11/h3-4,9-11H,5-8H2,1-2H3
InChIKeyANEUDAQYNHNLJI-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.34
Rot. Bonds3

About 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 2857230) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID2857230
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1ccc(C=C2C(=O)C3CCN2CC3)c(OC)c1
InChIInChI=1S/C16H19NO3/c1-19-13-4-3-12(15(10-13)20-2)9-14-16(18)11-5-7-17(14)8-6-11/h3-4,9-11H,5-8H2,1-2H3
InChIKeyANEUDAQYNHNLJI-UHFFFAOYSA-N
XLogP2.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 2857230) is 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is COc1ccc(C=C2C(=O)C3CCN2CC3)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is ANEUDAQYNHNLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-19-13-4-3-12(15(10-13)20-2)9-14-16(18)11-5-7-17(14)8-6-11/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 273.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 2857230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).