(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C16H19NO2 — CID 110540113

IUPAC(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOc1cccc(/C=C2/C(=O)C3CCN2CC3)c1
InChIInChI=1S/C16H19NO2/c1-2-19-14-5-3-4-12(10-14)11-15-16(18)13-6-8-17(15)9-7-13/h3-5,10-11,13H,2,6-9H2,1H3/b15-11-
InChIKeySUGJGAWOVOYPBE-PTNGSMBKSA-N
MW257.33 g/mol
LogP2.72
Rot. Bonds3

About (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110540113) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110540113
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOc1cccc(/C=C2/C(=O)C3CCN2CC3)c1
InChIInChI=1S/C16H19NO2/c1-2-19-14-5-3-4-12(10-14)11-15-16(18)13-6-8-17(15)9-7-13/h3-5,10-11,13H,2,6-9H2,1H3/b15-11-
InChIKeySUGJGAWOVOYPBE-PTNGSMBKSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 3578005
(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110537880
(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539286
(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538620
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110533030
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903
(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535125
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843
(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 695478

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110540113) is (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CCOc1cccc(/C=C2/C(=O)C3CCN2CC3)c1.
What is the InChIKey of (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is SUGJGAWOVOYPBE-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-19-14-5-3-4-12(10-14)11-15-16(18)13-6-8-17(15)9-7-13/h3-5,10-11,13H,2,6-9H2,1H3/b15-11-.
What are the key properties of (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 257.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110540113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).