1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one

C9H14N2O — CID 79969886

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CN2CCN1CC2
InChIInChI=1S/C9H14N2O/c1-2-9(12)8-7-10-3-5-11(8)6-4-10/h2,8H,1,3-7H2
InChIKeyOFALPMDNKLNTLM-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.26
Rot. Bonds2

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one (PubChem CID 79969886) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one
PubChem CID79969886
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CN2CCN1CC2
InChIInChI=1S/C9H14N2O/c1-2-9(12)8-7-10-3-5-11(8)6-4-10/h2,8H,1,3-7H2
InChIKeyOFALPMDNKLNTLM-UHFFFAOYSA-N
XLogP-0.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-Dimethylpiperazin-2-yl)prop-2-en-1-one
CID 54062929
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)but-3-en-1-one
CID 79968744
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)pent-4-en-1-one
CID 79968878
1-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-2-methylprop-2-en-1-one
CID 79970455

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one (CID 79969886) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one is C=CC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one?
The InChIKey is OFALPMDNKLNTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-9(12)8-7-10-3-5-11(8)6-4-10/h2,8H,1,3-7H2.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 79969886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).