1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde

C8H11NO — CID 15718161

IUPAC1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde
SMILESO=CC1=CN2CCC1CC2
InChIInChI=1S/C8H11NO/c10-6-8-5-9-3-1-7(8)2-4-9/h5-7H,1-4H2
InChIKeySNNPWLDQUMGCFY-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.79
Rot. Bonds1

About 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde

1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde (PubChem CID 15718161) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde
PubChem CID15718161
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde
SMILESO=CC1=CN2CCC1CC2
InChIInChI=1S/C8H11NO/c10-6-8-5-9-3-1-7(8)2-4-9/h5-7H,1-4H2
InChIKeySNNPWLDQUMGCFY-UHFFFAOYSA-N
XLogP0.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde?
The IUPAC name of 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde (CID 15718161) is 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde.
What is the SMILES notation for 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde?
The canonical SMILES for 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde is O=CC1=CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde?
The InChIKey is SNNPWLDQUMGCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-6-8-5-9-3-1-7(8)2-4-9/h5-7H,1-4H2.
What are the key properties of 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde?
1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde has a molecular weight of 137.18 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]oct-2-ene-3-carbaldehyde is sourced from PubChem (CID 15718161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).