3-ethenyl-1,4-oxazepan-6-one

C7H11NO2 — CID 171035046

IUPAC3-ethenyl-1,4-oxazepan-6-one
SMILESC=CC1COCC(=O)CN1
InChIInChI=1S/C7H11NO2/c1-2-6-4-10-5-7(9)3-8-6/h2,6,8H,1,3-5H2
InChIKeyULONDMZJPQYFCA-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.27
Rot. Bonds1

About 3-ethenyl-1,4-oxazepan-6-one

3-ethenyl-1,4-oxazepan-6-one (PubChem CID 171035046) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-ethenyl-1,4-oxazepan-6-one.

Molecular Properties

Compound Name3-ethenyl-1,4-oxazepan-6-one
PubChem CID171035046
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-ethenyl-1,4-oxazepan-6-one
SMILESC=CC1COCC(=O)CN1
InChIInChI=1S/C7H11NO2/c1-2-6-4-10-5-7(9)3-8-6/h2,6,8H,1,3-5H2
InChIKeyULONDMZJPQYFCA-UHFFFAOYSA-N
XLogP-0.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
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 3-ethenyl-1,4-oxazepan-6-one?
The IUPAC name of 3-ethenyl-1,4-oxazepan-6-one (CID 171035046) is 3-ethenyl-1,4-oxazepan-6-one.
What is the SMILES notation for 3-ethenyl-1,4-oxazepan-6-one?
The canonical SMILES for 3-ethenyl-1,4-oxazepan-6-one is C=CC1COCC(=O)CN1.
What is the InChIKey of 3-ethenyl-1,4-oxazepan-6-one?
The InChIKey is ULONDMZJPQYFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-6-4-10-5-7(9)3-8-6/h2,6,8H,1,3-5H2.
What are the key properties of 3-ethenyl-1,4-oxazepan-6-one?
3-ethenyl-1,4-oxazepan-6-one has a molecular weight of 141.17 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1,4-oxazepan-6-one is sourced from PubChem (CID 171035046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).