ethenol;1,4-oxazepan-6-one

C7H13NO3 — CID 176948129

IUPACethenol;1,4-oxazepan-6-one
SMILESC=CO.O=C1CNCCOC1
InChIInChI=1S/C5H9NO2.C2H4O/c7-5-3-6-1-2-8-4-5;1-2-3/h6H,1-4H2;2-3H,1H2
InChIKeySECOODGIDQWNGI-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.14
Rot. Bonds

About ethenol;1,4-oxazepan-6-one

ethenol;1,4-oxazepan-6-one (PubChem CID 176948129) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is ethenol;1,4-oxazepan-6-one.

Molecular Properties

Compound Nameethenol;1,4-oxazepan-6-one
PubChem CID176948129
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Nameethenol;1,4-oxazepan-6-one
SMILESC=CO.O=C1CNCCOC1
InChIInChI=1S/C5H9NO2.C2H4O/c7-5-3-6-1-2-8-4-5;1-2-3/h6H,1-4H2;2-3H,1H2
InChIKeySECOODGIDQWNGI-UHFFFAOYSA-N
XLogP-0.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenol;1,4-oxazepan-6-one?
The IUPAC name of ethenol;1,4-oxazepan-6-one (CID 176948129) is ethenol;1,4-oxazepan-6-one.
What is the SMILES notation for ethenol;1,4-oxazepan-6-one?
The canonical SMILES for ethenol;1,4-oxazepan-6-one is C=CO.O=C1CNCCOC1.
What is the InChIKey of ethenol;1,4-oxazepan-6-one?
The InChIKey is SECOODGIDQWNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C2H4O/c7-5-3-6-1-2-8-4-5;1-2-3/h6H,1-4H2;2-3H,1H2.
What are the key properties of ethenol;1,4-oxazepan-6-one?
ethenol;1,4-oxazepan-6-one has a molecular weight of 159.19 g/mol, XLogP of -0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenol;1,4-oxazepan-6-one is sourced from PubChem (CID 176948129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).