(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one

C11H17NO — CID 10607439

IUPAC(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one
SMILESCCC(=O)/C=C1/CN2CCC1CC2
InChIInChI=1S/C11H17NO/c1-2-11(13)7-10-8-12-5-3-9(10)4-6-12/h7,9H,2-6,8H2,1H3/b10-7-
InChIKeyHRGLUOLUDXAJOV-YFHOEESVSA-N
MW179.26 g/mol
LogP1.62
Rot. Bonds2

About (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one

(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one (PubChem CID 10607439) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one.

Molecular Properties

Compound Name(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one
PubChem CID10607439
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one
SMILESCCC(=O)/C=C1/CN2CCC1CC2
InChIInChI=1S/C11H17NO/c1-2-11(13)7-10-8-12-5-3-9(10)4-6-12/h7,9H,2-6,8H2,1H3/b10-7-
InChIKeyHRGLUOLUDXAJOV-YFHOEESVSA-N
XLogP1.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one?
The IUPAC name of (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one (CID 10607439) is (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one.
What is the SMILES notation for (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one?
The canonical SMILES for (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one is CCC(=O)/C=C1/CN2CCC1CC2.
What is the InChIKey of (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one?
The InChIKey is HRGLUOLUDXAJOV-YFHOEESVSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-11(13)7-10-8-12-5-3-9(10)4-6-12/h7,9H,2-6,8H2,1H3/b10-7-.
What are the key properties of (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one?
(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one has a molecular weight of 179.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one is sourced from PubChem (CID 10607439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).