4H-oxadiazin-5-one

C3H4N2O2 — CID 54403866

IUPAC4H-oxadiazin-5-one
SMILESO=C1CN=NOC1
InChIInChI=1S/C3H4N2O2/c6-3-1-4-5-7-2-3/h1-2H2
InChIKeyVPHLVIIKUPJHRD-UHFFFAOYSA-N
MW100.08 g/mol
LogP-0.05
Rot. Bonds

About 4H-oxadiazin-5-one

4H-oxadiazin-5-one (PubChem CID 54403866) has the molecular formula C3H4N2O2 and a molecular weight of 100.08 g/mol. Its IUPAC name is 4H-oxadiazin-5-one.

Molecular Properties

Compound Name4H-oxadiazin-5-one
PubChem CID54403866
Molecular FormulaC3H4N2O2
Molecular Weight100.08 g/mol
Exact Mass100.03
IUPAC Name4H-oxadiazin-5-one
SMILESO=C1CN=NOC1
InChIInChI=1S/C3H4N2O2/c6-3-1-4-5-7-2-3/h1-2H2
InChIKeyVPHLVIIKUPJHRD-UHFFFAOYSA-N
XLogP-0.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.08
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4H-oxadiazin-5-one?
The IUPAC name of 4H-oxadiazin-5-one (CID 54403866) is 4H-oxadiazin-5-one.
What is the SMILES notation for 4H-oxadiazin-5-one?
The canonical SMILES for 4H-oxadiazin-5-one is O=C1CN=NOC1.
What is the InChIKey of 4H-oxadiazin-5-one?
The InChIKey is VPHLVIIKUPJHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O2/c6-3-1-4-5-7-2-3/h1-2H2.
What are the key properties of 4H-oxadiazin-5-one?
4H-oxadiazin-5-one has a molecular weight of 100.08 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-oxadiazin-5-one is sourced from PubChem (CID 54403866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).