5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one

C13H10N2O3 — CID 166632601

IUPAC5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one
SMILESC#CCn1nc(/C=C/c2cccc(O)c2)oc1=O
InChIInChI=1S/C13H10N2O3/c1-2-8-15-13(17)18-12(14-15)7-6-10-4-3-5-11(16)9-10/h1,3-7,9,16H,8H2/b7-6+
InChIKeyBMSDTXDTADVXAZ-VOTSOKGWSA-N
MW242.23 g/mol
LogP1.35
Rot. Bonds3

About 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one

5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one (PubChem CID 166632601) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one
PubChem CID166632601
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one
SMILESC#CCn1nc(/C=C/c2cccc(O)c2)oc1=O
InChIInChI=1S/C13H10N2O3/c1-2-8-15-13(17)18-12(14-15)7-6-10-4-3-5-11(16)9-10/h1,3-7,9,16H,8H2/b7-6+
InChIKeyBMSDTXDTADVXAZ-VOTSOKGWSA-N
XLogP1.35
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one (CID 166632601) is 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one is C#CCn1nc(/C=C/c2cccc(O)c2)oc1=O.
What is the InChIKey of 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one?
The InChIKey is BMSDTXDTADVXAZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-2-8-15-13(17)18-12(14-15)7-6-10-4-3-5-11(16)9-10/h1,3-7,9,16H,8H2/b7-6+.
What are the key properties of 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one?
5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one has a molecular weight of 242.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-hydroxyphenyl)ethenyl]-3-prop-2-ynyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166632601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).