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

C14H15NO2 — CID 831564

IUPAC(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2ccc(O)cc2)N2CCC1CC2
InChIInChI=1S/C14H15NO2/c16-12-3-1-10(2-4-12)9-13-14(17)11-5-7-15(13)8-6-11/h1-4,9,11,16H,5-8H2/b13-9-
InChIKeyCFHYOKKDUDXGQD-LCYFTJDESA-N
MW229.28 g/mol
LogP2.03
Rot. Bonds1

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

(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 831564) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID831564
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1/C(=C/c2ccc(O)cc2)N2CCC1CC2
InChIInChI=1S/C14H15NO2/c16-12-3-1-10(2-4-12)9-13-14(17)11-5-7-15(13)8-6-11/h1-4,9,11,16H,5-8H2/b13-9-
InChIKeyCFHYOKKDUDXGQD-LCYFTJDESA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 831564) is (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1/C(=C/c2ccc(O)cc2)N2CCC1CC2.
What is the InChIKey of (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CFHYOKKDUDXGQD-LCYFTJDESA-N. The full InChI is InChI=1S/C14H15NO2/c16-12-3-1-10(2-4-12)9-13-14(17)11-5-7-15(13)8-6-11/h1-4,9,11,16H,5-8H2/b13-9-.
What are the key properties of (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 229.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 831564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).