3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one

C11H12N2O3 — CID 136964550

IUPAC3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOC(c1ccccc1)c1noc(=O)[nH]1
InChIInChI=1S/C11H12N2O3/c1-2-15-9(8-6-4-3-5-7-8)10-12-11(14)16-13-10/h3-7,9H,2H2,1H3,(H,12,13,14)
InChIKeyNBHCRBFWDNNWIO-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.49
Rot. Bonds4

About 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one

3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136964550) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136964550
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCOC(c1ccccc1)c1noc(=O)[nH]1
InChIInChI=1S/C11H12N2O3/c1-2-15-9(8-6-4-3-5-7-8)10-12-11(14)16-13-10/h3-7,9H,2H2,1H3,(H,12,13,14)
InChIKeyNBHCRBFWDNNWIO-UHFFFAOYSA-N
XLogP1.49
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one (CID 136964550) is 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one is CCOC(c1ccccc1)c1noc(=O)[nH]1.
What is the InChIKey of 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is NBHCRBFWDNNWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-15-9(8-6-4-3-5-7-8)10-12-11(14)16-13-10/h3-7,9H,2H2,1H3,(H,12,13,14).
What are the key properties of 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one?
3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 220.23 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxy(phenyl)methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136964550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).