7H-1,4-oxazepin-2-one

C5H5NO2 — CID 19798976

IUPAC7H-1,4-oxazepin-2-one
SMILESO=C1C=NC=CCO1
InChIInChI=1S/C5H5NO2/c7-5-4-6-2-1-3-8-5/h1-2,4H,3H2
InChIKeyZPWSDNGYCBAITR-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.13
Rot. Bonds

About 7H-1,4-oxazepin-2-one

7H-1,4-oxazepin-2-one (PubChem CID 19798976) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is 7H-1,4-oxazepin-2-one.

Molecular Properties

Compound Name7H-1,4-oxazepin-2-one
PubChem CID19798976
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name7H-1,4-oxazepin-2-one
SMILESO=C1C=NC=CCO1
InChIInChI=1S/C5H5NO2/c7-5-4-6-2-1-3-8-5/h1-2,4H,3H2
InChIKeyZPWSDNGYCBAITR-UHFFFAOYSA-N
XLogP0.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7H-1,4-oxazepin-2-one?
The IUPAC name of 7H-1,4-oxazepin-2-one (CID 19798976) is 7H-1,4-oxazepin-2-one.
What is the SMILES notation for 7H-1,4-oxazepin-2-one?
The canonical SMILES for 7H-1,4-oxazepin-2-one is O=C1C=NC=CCO1.
What is the InChIKey of 7H-1,4-oxazepin-2-one?
The InChIKey is ZPWSDNGYCBAITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c7-5-4-6-2-1-3-8-5/h1-2,4H,3H2.
What are the key properties of 7H-1,4-oxazepin-2-one?
7H-1,4-oxazepin-2-one has a molecular weight of 111.10 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-1,4-oxazepin-2-one is sourced from PubChem (CID 19798976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).