1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde

C7H9NO — CID 23044943

IUPAC1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde
SMILESO=CC1=CN2CCC1C2
InChIInChI=1S/C7H9NO/c9-5-7-4-8-2-1-6(7)3-8/h4-6H,1-3H2
InChIKeyVLWPEJRVCXQXQO-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.40
Rot. Bonds1

About 1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde

1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde (PubChem CID 23044943) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde.

Molecular Properties

Compound Name1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde
PubChem CID23044943
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde
SMILESO=CC1=CN2CCC1C2
InChIInChI=1S/C7H9NO/c9-5-7-4-8-2-1-6(7)3-8/h4-6H,1-3H2
InChIKeyVLWPEJRVCXQXQO-UHFFFAOYSA-N
XLogP0.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.40
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[2.2.1]hept-2-ene-3-carbaldehyde?
The IUPAC name of 1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde (CID 23044943) is 1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde.
What is the SMILES notation for 1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde?
The canonical SMILES for 1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde is O=CC1=CN2CCC1C2.
What is the InChIKey of 1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde?
The InChIKey is VLWPEJRVCXQXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-5-7-4-8-2-1-6(7)3-8/h4-6H,1-3H2.
What are the key properties of 1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde?
1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde has a molecular weight of 123.15 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde is sourced from PubChem (CID 23044943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).