3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal

C10H15NO2 — CID 19432884

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal
SMILESO=CCC(=O)C1CN2CCC1CC2
InChIInChI=1S/C10H15NO2/c12-6-3-10(13)9-7-11-4-1-8(9)2-5-11/h6,8-9H,1-5,7H2
InChIKeyCHXUPFCZURSBNY-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.49
Rot. Bonds3

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal

3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal (PubChem CID 19432884) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal
PubChem CID19432884
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal
SMILESO=CCC(=O)C1CN2CCC1CC2
InChIInChI=1S/C10H15NO2/c12-6-3-10(13)9-7-11-4-1-8(9)2-5-11/h6,8-9H,1-5,7H2
InChIKeyCHXUPFCZURSBNY-UHFFFAOYSA-N
XLogP0.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal (CID 19432884) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal is O=CCC(=O)C1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal?
The InChIKey is CHXUPFCZURSBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c12-6-3-10(13)9-7-11-4-1-8(9)2-5-11/h6,8-9H,1-5,7H2.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal?
3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal has a molecular weight of 181.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal is sourced from PubChem (CID 19432884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).