(1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C7H9NO — CID 98084070

IUPAC(1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CN1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C7H9NO/c9-5-8-4-6-1-2-7(8)3-6/h1-2,5-7H,3-4H2/t6-,7-/m0/s1
InChIKeyBHDKRXNXHNXQJA-BQBZGAKWSA-N
MW123.15 g/mol
LogP0.40
Rot. Bonds1

About (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde

(1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 98084070) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID98084070
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CN1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C7H9NO/c9-5-8-4-6-1-2-7(8)3-6/h1-2,5-7H,3-4H2/t6-,7-/m0/s1
InChIKeyBHDKRXNXHNXQJA-BQBZGAKWSA-N
XLogP0.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
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 ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 98084070) is (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde is O=CN1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is BHDKRXNXHNXQJA-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H9NO/c9-5-8-4-6-1-2-7(8)3-6/h1-2,5-7H,3-4H2/t6-,7-/m0/s1.
What are the key properties of (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
(1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 123.15 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 98084070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).