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

C10H15NO — CID 10844770

IUPAC(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one
SMILESCC(=O)/C=C1/CN2CCC1CC2
InChIInChI=1S/C10H15NO/c1-8(12)6-10-7-11-4-2-9(10)3-5-11/h6,9H,2-5,7H2,1H3/b10-6-
InChIKeyXVFBZAKFUWQJMY-POHAHGRESA-N
MW165.24 g/mol
LogP1.23
Rot. Bonds1

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

(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one (PubChem CID 10844770) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one
PubChem CID10844770
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one
SMILESCC(=O)/C=C1/CN2CCC1CC2
InChIInChI=1S/C10H15NO/c1-8(12)6-10-7-11-4-2-9(10)3-5-11/h6,9H,2-5,7H2,1H3/b10-6-
InChIKeyXVFBZAKFUWQJMY-POHAHGRESA-N
XLogP1.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.23
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)propan-2-one?
The IUPAC name of (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one (CID 10844770) is (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one is CC(=O)/C=C1/CN2CCC1CC2.
What is the InChIKey of (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one?
The InChIKey is XVFBZAKFUWQJMY-POHAHGRESA-N. The full InChI is InChI=1S/C10H15NO/c1-8(12)6-10-7-11-4-2-9(10)3-5-11/h6,9H,2-5,7H2,1H3/b10-6-.
What are the key properties of (1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one?
(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)propan-2-one has a molecular weight of 165.24 g/mol, XLogP of 1.23, 1 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)propan-2-one is sourced from PubChem (CID 10844770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).