3,5-dihydro-2H-oxazepin-4-one

C5H7NO2 — CID 160725038

IUPAC3,5-dihydro-2H-oxazepin-4-one
SMILESO=C1CC=CONC1
InChIInChI=1S/C5H7NO2/c7-5-2-1-3-8-6-4-5/h1,3,6H,2,4H2
InChIKeyRTPDQOIVBTXWNY-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.01
Rot. Bonds

About 3,5-dihydro-2H-oxazepin-4-one

3,5-dihydro-2H-oxazepin-4-one (PubChem CID 160725038) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 3,5-dihydro-2H-oxazepin-4-one.

Molecular Properties

Compound Name3,5-dihydro-2H-oxazepin-4-one
PubChem CID160725038
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name3,5-dihydro-2H-oxazepin-4-one
SMILESO=C1CC=CONC1
InChIInChI=1S/C5H7NO2/c7-5-2-1-3-8-6-4-5/h1,3,6H,2,4H2
InChIKeyRTPDQOIVBTXWNY-UHFFFAOYSA-N
XLogP-0.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-oxazepin-4-one?
The IUPAC name of 3,5-dihydro-2H-oxazepin-4-one (CID 160725038) is 3,5-dihydro-2H-oxazepin-4-one.
What is the SMILES notation for 3,5-dihydro-2H-oxazepin-4-one?
The canonical SMILES for 3,5-dihydro-2H-oxazepin-4-one is O=C1CC=CONC1.
What is the InChIKey of 3,5-dihydro-2H-oxazepin-4-one?
The InChIKey is RTPDQOIVBTXWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c7-5-2-1-3-8-6-4-5/h1,3,6H,2,4H2.
What are the key properties of 3,5-dihydro-2H-oxazepin-4-one?
3,5-dihydro-2H-oxazepin-4-one has a molecular weight of 113.12 g/mol, XLogP of -0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-oxazepin-4-one is sourced from PubChem (CID 160725038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).