3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one

C11H12N2O3 — CID 102088123

IUPAC3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one
SMILESCCOC1=NOC(=O)NC1c1ccccc1
InChIInChI=1S/C11H12N2O3/c1-2-15-10-9(12-11(14)16-13-10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,14)
InChIKeyJJFAMDCRVIVYEA-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.82
Rot. Bonds2

About 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one

3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one (PubChem CID 102088123) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one.

Molecular Properties

Compound Name3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one
PubChem CID102088123
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one
SMILESCCOC1=NOC(=O)NC1c1ccccc1
InChIInChI=1S/C11H12N2O3/c1-2-15-10-9(12-11(14)16-13-10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,14)
InChIKeyJJFAMDCRVIVYEA-UHFFFAOYSA-N
XLogP1.82
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one?
The IUPAC name of 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one (CID 102088123) is 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one.
What is the SMILES notation for 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one?
The canonical SMILES for 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one is CCOC1=NOC(=O)NC1c1ccccc1.
What is the InChIKey of 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one?
The InChIKey is JJFAMDCRVIVYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-15-10-9(12-11(14)16-13-10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,14).
What are the key properties of 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one?
3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one has a molecular weight of 220.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-phenyl-4,5-dihydro-1,2,5-oxadiazin-6-one is sourced from PubChem (CID 102088123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).