5-ethoxy-1,2,3,4-tetrahydroazepin-7-one

C8H13NO2 — CID 11094861

IUPAC5-ethoxy-1,2,3,4-tetrahydroazepin-7-one
SMILESCCOC1=CC(=O)NCCC1
InChIInChI=1S/C8H13NO2/c1-2-11-7-4-3-5-9-8(10)6-7/h6H,2-5H2,1H3,(H,9,10)
InChIKeyZHQNCVSUZIZVDB-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.82
Rot. Bonds2

About 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one

5-ethoxy-1,2,3,4-tetrahydroazepin-7-one (PubChem CID 11094861) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one.

Molecular Properties

Compound Name5-ethoxy-1,2,3,4-tetrahydroazepin-7-one
PubChem CID11094861
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name5-ethoxy-1,2,3,4-tetrahydroazepin-7-one
SMILESCCOC1=CC(=O)NCCC1
InChIInChI=1S/C8H13NO2/c1-2-11-7-4-3-5-9-8(10)6-7/h6H,2-5H2,1H3,(H,9,10)
InChIKeyZHQNCVSUZIZVDB-UHFFFAOYSA-N
XLogP0.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one?
The IUPAC name of 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one (CID 11094861) is 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one.
What is the SMILES notation for 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one?
The canonical SMILES for 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one is CCOC1=CC(=O)NCCC1.
What is the InChIKey of 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one?
The InChIKey is ZHQNCVSUZIZVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-11-7-4-3-5-9-8(10)6-7/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one?
5-ethoxy-1,2,3,4-tetrahydroazepin-7-one has a molecular weight of 155.20 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,2,3,4-tetrahydroazepin-7-one is sourced from PubChem (CID 11094861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).