(1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one

C12H19NO — CID 101061844

IUPAC(1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one
SMILESCCCC(=O)/C=C1\CN2CCC1CC2
InChIInChI=1S/C12H19NO/c1-2-3-12(14)8-11-9-13-6-4-10(11)5-7-13/h8,10H,2-7,9H2,1H3/b11-8+
InChIKeyABFNRLLJJZVNBX-DHZHZOJOSA-N
MW193.29 g/mol
LogP2.01
Rot. Bonds3

About (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one

(1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one (PubChem CID 101061844) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one.

Molecular Properties

Compound Name(1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one
PubChem CID101061844
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one
SMILESCCCC(=O)/C=C1\CN2CCC1CC2
InChIInChI=1S/C12H19NO/c1-2-3-12(14)8-11-9-13-6-4-10(11)5-7-13/h8,10H,2-7,9H2,1H3/b11-8+
InChIKeyABFNRLLJJZVNBX-DHZHZOJOSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.01
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 (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one?
The IUPAC name of (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one (CID 101061844) is (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one.
What is the SMILES notation for (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one?
The canonical SMILES for (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one is CCCC(=O)/C=C1\CN2CCC1CC2.
What is the InChIKey of (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one?
The InChIKey is ABFNRLLJJZVNBX-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-12(14)8-11-9-13-6-4-10(11)5-7-13/h8,10H,2-7,9H2,1H3/b11-8+.
What are the key properties of (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one?
(1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)pentan-2-one is sourced from PubChem (CID 101061844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).