3,6-dihydro-2H-azepine-2-carbaldehyde

C7H9NO — CID 57136509

IUPAC3,6-dihydro-2H-azepine-2-carbaldehyde
SMILESO=CC1CC=CCC=N1
InChIInChI=1S/C7H9NO/c9-6-7-4-2-1-3-5-8-7/h1-2,5-7H,3-4H2
InChIKeyLUNCTTSRIBZCNJ-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.97
Rot. Bonds1

About 3,6-dihydro-2H-azepine-2-carbaldehyde

3,6-dihydro-2H-azepine-2-carbaldehyde (PubChem CID 57136509) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 3,6-dihydro-2H-azepine-2-carbaldehyde.

Molecular Properties

Compound Name3,6-dihydro-2H-azepine-2-carbaldehyde
PubChem CID57136509
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name3,6-dihydro-2H-azepine-2-carbaldehyde
SMILESO=CC1CC=CCC=N1
InChIInChI=1S/C7H9NO/c9-6-7-4-2-1-3-5-8-7/h1-2,5-7H,3-4H2
InChIKeyLUNCTTSRIBZCNJ-UHFFFAOYSA-N
XLogP0.97
TPSA29.43 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 ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,6-dihydro-2H-azepine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-azepine-2-carbaldehyde?
The IUPAC name of 3,6-dihydro-2H-azepine-2-carbaldehyde (CID 57136509) is 3,6-dihydro-2H-azepine-2-carbaldehyde.
What is the SMILES notation for 3,6-dihydro-2H-azepine-2-carbaldehyde?
The canonical SMILES for 3,6-dihydro-2H-azepine-2-carbaldehyde is O=CC1CC=CCC=N1.
What is the InChIKey of 3,6-dihydro-2H-azepine-2-carbaldehyde?
The InChIKey is LUNCTTSRIBZCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-6-7-4-2-1-3-5-8-7/h1-2,5-7H,3-4H2.
What are the key properties of 3,6-dihydro-2H-azepine-2-carbaldehyde?
3,6-dihydro-2H-azepine-2-carbaldehyde has a molecular weight of 123.15 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-azepine-2-carbaldehyde is sourced from PubChem (CID 57136509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).