5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one

C12H12N2O4 — CID 166632249

IUPAC5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCOc1ccc(OC)c(/C=C/c2n[nH]c(=O)o2)c1
InChIInChI=1S/C12H12N2O4/c1-16-9-4-5-10(17-2)8(7-9)3-6-11-13-14-12(15)18-11/h3-7H,1-2H3,(H,14,15)/b6-3+
InChIKeySCKQTNLIUNSKPY-ZZXKWVIFSA-N
MW248.24 g/mol
LogP1.55
Rot. Bonds4

About 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one

5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 166632249) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID166632249
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCOc1ccc(OC)c(/C=C/c2n[nH]c(=O)o2)c1
InChIInChI=1S/C12H12N2O4/c1-16-9-4-5-10(17-2)8(7-9)3-6-11-13-14-12(15)18-11/h3-7H,1-2H3,(H,14,15)/b6-3+
InChIKeySCKQTNLIUNSKPY-ZZXKWVIFSA-N
XLogP1.55
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one (CID 166632249) is 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one is COc1ccc(OC)c(/C=C/c2n[nH]c(=O)o2)c1.
What is the InChIKey of 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is SCKQTNLIUNSKPY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-16-9-4-5-10(17-2)8(7-9)3-6-11-13-14-12(15)18-11/h3-7H,1-2H3,(H,14,15)/b6-3+.
What are the key properties of 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 248.24 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166632249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).