2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C7H9NO — CID 13050056

IUPAC2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CN1CC2C=CC1C2
InChIInChI=1S/C7H9NO/c9-5-8-4-6-1-2-7(8)3-6/h1-2,5-7H,3-4H2
InChIKeyBHDKRXNXHNXQJA-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.40
Rot. Bonds1

About 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde

2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 13050056) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID13050056
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CN1CC2C=CC1C2
InChIInChI=1S/C7H9NO/c9-5-8-4-6-1-2-7(8)3-6/h1-2,5-7H,3-4H2
InChIKeyBHDKRXNXHNXQJA-UHFFFAOYSA-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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Related Compounds

1-(2-Azabicyclo[2.2.1]hept-5-en-2-yl)-2-methylpropan-1-one
CID 13050058
(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25312617
(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25312622
2-Azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43810609
CID 57875311
CID 57875311
(1S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68601246
(1R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68602096
2,2-dimethyl-3a,7a-dihydro-3H-indole-1-carbaldehyde
CID 175368316
1-(2-Azabicyclo[2.2.1]hept-5-EN-2-YL)-ethanone
CID 13050057
2-Methyl-3,3a,6,6a-tetrahydrocyclopenta[b]pyrrole-1(2H)-carbaldehyde
CID 14093057
Potassium 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 43810608
(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 93503130

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 13050056) is 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde is O=CN1CC2C=CC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is BHDKRXNXHNXQJA-UHFFFAOYSA-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.
What are the key properties of 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
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 2-azabicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 13050056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).