2-phenyl-4H-1,3,4-oxadiazin-5-one

C9H8N2O2 — CID 14203474

IUPAC2-phenyl-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccccc2)=NN1
InChIInChI=1S/C9H8N2O2/c12-8-6-13-9(11-10-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)
InChIKeyBKHCFFMTBGZSIR-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.49
Rot. Bonds1

About 2-phenyl-4H-1,3,4-oxadiazin-5-one

2-phenyl-4H-1,3,4-oxadiazin-5-one (PubChem CID 14203474) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 2-phenyl-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-phenyl-4H-1,3,4-oxadiazin-5-one
PubChem CID14203474
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name2-phenyl-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccccc2)=NN1
InChIInChI=1S/C9H8N2O2/c12-8-6-13-9(11-10-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)
InChIKeyBKHCFFMTBGZSIR-UHFFFAOYSA-N
XLogP0.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-phenyl-4H-1,3,4-oxadiazin-5-one (CID 14203474) is 2-phenyl-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-phenyl-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-phenyl-4H-1,3,4-oxadiazin-5-one is O=C1COC(c2ccccc2)=NN1.
What is the InChIKey of 2-phenyl-4H-1,3,4-oxadiazin-5-one?
The InChIKey is BKHCFFMTBGZSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-8-6-13-9(11-10-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12).
What are the key properties of 2-phenyl-4H-1,3,4-oxadiazin-5-one?
2-phenyl-4H-1,3,4-oxadiazin-5-one has a molecular weight of 176.18 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 14203474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).