5,6-dihydro-2H-azepine-4-carbaldehyde

C7H9NO — CID 90998321

IUPAC5,6-dihydro-2H-azepine-4-carbaldehyde
SMILESO=CC1=CCN=CCC1
InChIInChI=1S/C7H9NO/c9-6-7-2-1-4-8-5-3-7/h3-4,6H,1-2,5H2
InChIKeyWWOIHDBYJCZFGW-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.98
Rot. Bonds1

About 5,6-dihydro-2H-azepine-4-carbaldehyde

5,6-dihydro-2H-azepine-4-carbaldehyde (PubChem CID 90998321) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 5,6-dihydro-2H-azepine-4-carbaldehyde.

Molecular Properties

Compound Name5,6-dihydro-2H-azepine-4-carbaldehyde
PubChem CID90998321
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name5,6-dihydro-2H-azepine-4-carbaldehyde
SMILESO=CC1=CCN=CCC1
InChIInChI=1S/C7H9NO/c9-6-7-2-1-4-8-5-3-7/h3-4,6H,1-2,5H2
InChIKeyWWOIHDBYJCZFGW-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
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 5,6-dihydro-2H-azepine-4-carbaldehyde?
The IUPAC name of 5,6-dihydro-2H-azepine-4-carbaldehyde (CID 90998321) is 5,6-dihydro-2H-azepine-4-carbaldehyde.
What is the SMILES notation for 5,6-dihydro-2H-azepine-4-carbaldehyde?
The canonical SMILES for 5,6-dihydro-2H-azepine-4-carbaldehyde is O=CC1=CCN=CCC1.
What is the InChIKey of 5,6-dihydro-2H-azepine-4-carbaldehyde?
The InChIKey is WWOIHDBYJCZFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-6-7-2-1-4-8-5-3-7/h3-4,6H,1-2,5H2.
What are the key properties of 5,6-dihydro-2H-azepine-4-carbaldehyde?
5,6-dihydro-2H-azepine-4-carbaldehyde has a molecular weight of 123.15 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-2H-azepine-4-carbaldehyde is sourced from PubChem (CID 90998321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).