1,4-oxazepan-5-one

C5H9NO2 — CID 7023020

IUPAC1,4-oxazepan-5-one
SMILESO=C1CCOCCN1
InChIInChI=1S/C5H9NO2/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
InChIKeyOXDIYMHNQAWSCL-UHFFFAOYSA-N
MW115.13 g/mol
LogP-0.48
Rot. Bonds

About 1,4-oxazepan-5-one

1,4-oxazepan-5-one (PubChem CID 7023020) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 1,4-oxazepan-5-one.

Molecular Properties

Compound Name1,4-oxazepan-5-one
PubChem CID7023020
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name1,4-oxazepan-5-one
SMILESO=C1CCOCCN1
InChIInChI=1S/C5H9NO2/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
InChIKeyOXDIYMHNQAWSCL-UHFFFAOYSA-N
XLogP-0.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxazepan-5-one?
The IUPAC name of 1,4-oxazepan-5-one (CID 7023020) is 1,4-oxazepan-5-one.
What is the SMILES notation for 1,4-oxazepan-5-one?
The canonical SMILES for 1,4-oxazepan-5-one is O=C1CCOCCN1.
What is the InChIKey of 1,4-oxazepan-5-one?
The InChIKey is OXDIYMHNQAWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7).
What are the key properties of 1,4-oxazepan-5-one?
1,4-oxazepan-5-one has a molecular weight of 115.13 g/mol, XLogP of -0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxazepan-5-one is sourced from PubChem (CID 7023020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).