[2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate

C10H15NO3 — CID 140988560

IUPAC[2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC=CCC1
InChIInChI=1S/C10H15NO3/c1-9(12)14-8-10(13)11-6-4-2-3-5-7-11/h2-3H,4-8H2,1H3
InChIKeyZYYFWEMEMYWWTP-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.73
Rot. Bonds2

About [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate

[2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate (PubChem CID 140988560) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate
PubChem CID140988560
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name[2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate
SMILESCC(=O)OCC(=O)N1CCC=CCC1
InChIInChI=1S/C10H15NO3/c1-9(12)14-8-10(13)11-6-4-2-3-5-7-11/h2-3H,4-8H2,1H3
InChIKeyZYYFWEMEMYWWTP-UHFFFAOYSA-N
XLogP0.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate?
The IUPAC name of [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate (CID 140988560) is [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate.
What is the SMILES notation for [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate?
The canonical SMILES for [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate is CC(=O)OCC(=O)N1CCC=CCC1.
What is the InChIKey of [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate?
The InChIKey is ZYYFWEMEMYWWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-9(12)14-8-10(13)11-6-4-2-3-5-7-11/h2-3H,4-8H2,1H3.
What are the key properties of [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate?
[2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate has a molecular weight of 197.23 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,6,7-tetrahydroazepin-1-yl)ethyl] acetate is sourced from PubChem (CID 140988560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).