(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C16H19NO — CID 110540377

IUPAC(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C16H19NO/c1-2-12-3-5-13(6-4-12)11-15-16(18)14-7-9-17(15)10-8-14/h3-6,11,14H,2,7-10H2,1H3/b15-11-
InChIKeyAAJBJKKCWJJYOU-PTNGSMBKSA-N
MW241.33 g/mol
LogP2.88
Rot. Bonds2

About (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110540377) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110540377
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C16H19NO/c1-2-12-3-5-13(6-4-12)11-15-16(18)14-7-9-17(15)10-8-14/h3-6,11,14H,2,7-10H2,1H3/b15-11-
InChIKeyAAJBJKKCWJJYOU-PTNGSMBKSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 831564
(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539286
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 158575252
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one
CID 54069324
(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110537880
(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 154878982
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843
(2E)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 1474743
(2E)-2-[(2-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 777571

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110540377) is (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CCc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1.
What is the InChIKey of (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is AAJBJKKCWJJYOU-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H19NO/c1-2-12-3-5-13(6-4-12)11-15-16(18)14-7-9-17(15)10-8-14/h3-6,11,14H,2,7-10H2,1H3/b15-11-.
What are the key properties of (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 241.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110540377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).