3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde

C10H11NO2 — CID 24972620

IUPAC3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde
SMILESO=CC1=CC=C2CCC(=O)N2CC1
InChIInChI=1S/C10H11NO2/c12-7-8-1-2-9-3-4-10(13)11(9)6-5-8/h1-2,7H,3-6H2
InChIKeyITNALBSXMCXTOD-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.02
Rot. Bonds1

About 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde

3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde (PubChem CID 24972620) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde.

Molecular Properties

Compound Name3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde
PubChem CID24972620
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde
SMILESO=CC1=CC=C2CCC(=O)N2CC1
InChIInChI=1S/C10H11NO2/c12-7-8-1-2-9-3-4-10(13)11(9)6-5-8/h1-2,7H,3-6H2
InChIKeyITNALBSXMCXTOD-UHFFFAOYSA-N
XLogP1.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.02
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 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde?
The IUPAC name of 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde (CID 24972620) is 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde.
What is the SMILES notation for 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde?
The canonical SMILES for 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde is O=CC1=CC=C2CCC(=O)N2CC1.
What is the InChIKey of 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde?
The InChIKey is ITNALBSXMCXTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-7-8-1-2-9-3-4-10(13)11(9)6-5-8/h1-2,7H,3-6H2.
What are the key properties of 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde?
3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde has a molecular weight of 177.20 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde is sourced from PubChem (CID 24972620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).