(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one

C16H17NO — CID 1488668

IUPAC(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/C=C/c2ccccc2)N2CCC1CC2
InChIInChI=1S/C16H17NO/c18-16-14-9-11-17(12-10-14)15(16)8-4-7-13-5-2-1-3-6-13/h1-8,14H,9-12H2/b7-4+,15-8-
InChIKeyBYGXMZALOKSELM-GVEAZFNLSA-N
MW239.32 g/mol
LogP2.88
Rot. Bonds2

About (2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 1488668) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID1488668
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/C=C/c2ccccc2)N2CCC1CC2
InChIInChI=1S/C16H17NO/c18-16-14-9-11-17(12-10-14)15(16)8-4-7-13-5-2-1-3-6-13/h1-8,14H,9-12H2/b7-4+,15-8-
InChIKeyBYGXMZALOKSELM-GVEAZFNLSA-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 ≤ 500239.32
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

(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
2-benzylidene-1-azabicyclo[2.2.1]heptan-3-one
CID 54069324
2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 3578005
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 146050886
(2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid
CID 131429413
(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 831564
(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 695478
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703511
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
(1S,3E,5R)-3-[(E)-3-phenylprop-2-enylidene]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204723
(2Z,5E)-2,5-bis[(Z)-3-phenylprop-2-enylidene]cyclopentan-1-one
CID 42545090
2,5-dicinnamylidenecyclopentan-1-one
CID 2806566

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 1488668) is (2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C/C=C/c2ccccc2)N2CCC1CC2.
What is the InChIKey of (2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is BYGXMZALOKSELM-GVEAZFNLSA-N. The full InChI is InChI=1S/C16H17NO/c18-16-14-9-11-17(12-10-14)15(16)8-4-7-13-5-2-1-3-6-13/h1-8,14H,9-12H2/b7-4+,15-8-.
What are the key properties of (2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 239.32 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-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 1488668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).