(2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid

C9H11NO3 — CID 131429413

IUPAC(2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid
SMILESO=C(O)/C=C1\C(=O)C2CCN1CC2
InChIInChI=1S/C9H11NO3/c11-8(12)5-7-9(13)6-1-3-10(7)4-2-6/h5-6H,1-4H2,(H,11,12)/b7-5+
InChIKeyVGEFZENIJZTBAS-FNORWQNLSA-N
MW181.19 g/mol
LogP0.25
Rot. Bonds1

About (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid

(2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid (PubChem CID 131429413) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid
PubChem CID131429413
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid
SMILESO=C(O)/C=C1\C(=O)C2CCN1CC2
InChIInChI=1S/C9H11NO3/c11-8(12)5-7-9(13)6-1-3-10(7)4-2-6/h5-6H,1-4H2,(H,11,12)/b7-5+
InChIKeyVGEFZENIJZTBAS-FNORWQNLSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
(2Z)-2-[(4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 831564
(2E)-2-[(2-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 777571
(2Z)-2-[(E)-3-phenylprop-2-enylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 1488668
(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 71580729
(2E)-2-(naphthalen-1-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one
CID 695478
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
(2Z)-2-[(2-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 146050886
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703511
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid?
The IUPAC name of (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid (CID 131429413) is (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid is O=C(O)/C=C1\C(=O)C2CCN1CC2.
What is the InChIKey of (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid?
The InChIKey is VGEFZENIJZTBAS-FNORWQNLSA-N. The full InChI is InChI=1S/C9H11NO3/c11-8(12)5-7-9(13)6-1-3-10(7)4-2-6/h5-6H,1-4H2,(H,11,12)/b7-5+.
What are the key properties of (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid?
(2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid has a molecular weight of 181.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-oxo-1-azabicyclo[2.2.2]octan-2-ylidene)acetic acid is sourced from PubChem (CID 131429413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).