5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde

C9H13NO — CID 137488410

IUPAC5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde
SMILESC=CC1=CCC(C=O)NCC1
InChIInChI=1S/C9H13NO/c1-2-8-3-4-9(7-11)10-6-5-8/h2-3,7,9-10H,1,4-6H2
InChIKeyVWEWXSDIJLRWSG-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.05
Rot. Bonds2

About 5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde

5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde (PubChem CID 137488410) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde.

Molecular Properties

Compound Name5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde
PubChem CID137488410
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde
SMILESC=CC1=CCC(C=O)NCC1
InChIInChI=1S/C9H13NO/c1-2-8-3-4-9(7-11)10-6-5-8/h2-3,7,9-10H,1,4-6H2
InChIKeyVWEWXSDIJLRWSG-UHFFFAOYSA-N
XLogP1.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
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-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde?
The IUPAC name of 5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde (CID 137488410) is 5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde.
What is the SMILES notation for 5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde?
The canonical SMILES for 5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde is C=CC1=CCC(C=O)NCC1.
What is the InChIKey of 5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde?
The InChIKey is VWEWXSDIJLRWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-8-3-4-9(7-11)10-6-5-8/h2-3,7,9-10H,1,4-6H2.
What are the key properties of 5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde?
5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde has a molecular weight of 151.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2,3,6,7-tetrahydro-1H-azepine-2-carbaldehyde is sourced from PubChem (CID 137488410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).