3H-azepine-4-carbaldehyde

C7H7NO — CID 142877417

IUPAC3H-azepine-4-carbaldehyde
SMILESO=CC1=CC=CN=CC1
InChIInChI=1S/C7H7NO/c9-6-7-2-1-4-8-5-3-7/h1-2,4-6H,3H2
InChIKeyYKHCPAOZXOTKFL-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.10
Rot. Bonds1

About 3H-azepine-4-carbaldehyde

3H-azepine-4-carbaldehyde (PubChem CID 142877417) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 3H-azepine-4-carbaldehyde.

Molecular Properties

Compound Name3H-azepine-4-carbaldehyde
PubChem CID142877417
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name3H-azepine-4-carbaldehyde
SMILESO=CC1=CC=CN=CC1
InChIInChI=1S/C7H7NO/c9-6-7-2-1-4-8-5-3-7/h1-2,4-6H,3H2
InChIKeyYKHCPAOZXOTKFL-UHFFFAOYSA-N
XLogP1.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohepta-1,3,5-triene-1,3-dicarbaldehyde
CID 142377844
5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 87323024
3H-pyridin-4-one;hydrochloride
CID 22446131
5-chlorocyclohexa-1,3-diene-1-carbaldehyde
CID 166963404
5-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 71400816
cycloundeca-1,3-diene-1-carbaldehyde
CID 91339803
9H-1,4-benzodiazepine-8-carbaldehyde
CID 175857062
(Z)-3H-pyridin-4-ylidenemethanamine
CID 118227677
5H-indazole-4-carbaldehyde
CID 175049655
4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 135225850
5H-1,3-diazepine-4-carbaldehyde
CID 174467607
4,6-dihydro-1,3-diazepin-5-one
CID 145225413

Frequently Asked Questions

What is the IUPAC name of 3H-azepine-4-carbaldehyde?
The IUPAC name of 3H-azepine-4-carbaldehyde (CID 142877417) is 3H-azepine-4-carbaldehyde.
What is the SMILES notation for 3H-azepine-4-carbaldehyde?
The canonical SMILES for 3H-azepine-4-carbaldehyde is O=CC1=CC=CN=CC1.
What is the InChIKey of 3H-azepine-4-carbaldehyde?
The InChIKey is YKHCPAOZXOTKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c9-6-7-2-1-4-8-5-3-7/h1-2,4-6H,3H2.
What are the key properties of 3H-azepine-4-carbaldehyde?
3H-azepine-4-carbaldehyde has a molecular weight of 121.14 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepine-4-carbaldehyde is sourced from PubChem (CID 142877417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).