2H-azepine-7-carbaldehyde

C7H7NO — CID 91805301

IUPAC2H-azepine-7-carbaldehyde
SMILESO=CC1=NCC=CC=C1
InChIInChI=1S/C7H7NO/c9-6-7-4-2-1-3-5-8-7/h1-4,6H,5H2
InChIKeyFOEFJLWFWXLDTK-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.75
Rot. Bonds1

About 2H-azepine-7-carbaldehyde

2H-azepine-7-carbaldehyde (PubChem CID 91805301) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 2H-azepine-7-carbaldehyde.

Molecular Properties

Compound Name2H-azepine-7-carbaldehyde
PubChem CID91805301
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name2H-azepine-7-carbaldehyde
SMILESO=CC1=NCC=CC=C1
InChIInChI=1S/C7H7NO/c9-6-7-4-2-1-3-5-8-7/h1-4,6H,5H2
InChIKeyFOEFJLWFWXLDTK-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
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

4-fluoro-2H-azepine-7-carbaldehyde
CID 143189920
2H-pyrrole-5-carbaldehyde
CID 20649083
2,3-Dihydropyridine-6-carbaldehyde
CID 89091504
(3Z)-2-ethenyliminohexa-3,5-dienal
CID 89248761
(Z)-2-methyliminopent-3-enal
CID 89534309
2-Ethyliminohex-3-enal
CID 91525888
3,4-dihydro-2H-azepine-7-carbaldehyde
CID 123669536
2H-azepine-2-carbaldehyde
CID 142872852
(Z)-2-methyliminohex-3-enal
CID 143097523
4-fluoro-2H-azepine-7-carbaldehyde;methane
CID 143189919
4-bromo-2H-azepine-7-carbaldehyde
CID 143367722
(Z)-2-ethyliminohex-3-enal
CID 143817160

Frequently Asked Questions

What is the IUPAC name of 2H-azepine-7-carbaldehyde?
The IUPAC name of 2H-azepine-7-carbaldehyde (CID 91805301) is 2H-azepine-7-carbaldehyde.
What is the SMILES notation for 2H-azepine-7-carbaldehyde?
The canonical SMILES for 2H-azepine-7-carbaldehyde is O=CC1=NCC=CC=C1.
What is the InChIKey of 2H-azepine-7-carbaldehyde?
The InChIKey is FOEFJLWFWXLDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c9-6-7-4-2-1-3-5-8-7/h1-4,6H,5H2.
What are the key properties of 2H-azepine-7-carbaldehyde?
2H-azepine-7-carbaldehyde has a molecular weight of 121.14 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-azepine-7-carbaldehyde is sourced from PubChem (CID 91805301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).