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

C10H8N2O4 — CID 166633844

IUPAC5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(/C=C/c2ccc(O)c(O)c2)o1
InChIInChI=1S/C10H8N2O4/c13-7-3-1-6(5-8(7)14)2-4-9-11-12-10(15)16-9/h1-5,13-14H,(H,12,15)/b4-2+
InChIKeyILWSQMPRLRVLKH-DUXPYHPUSA-N
MW220.18 g/mol
LogP0.94
Rot. Bonds2

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

5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 166633844) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID166633844
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(/C=C/c2ccc(O)c(O)c2)o1
InChIInChI=1S/C10H8N2O4/c13-7-3-1-6(5-8(7)14)2-4-9-11-12-10(15)16-9/h1-5,13-14H,(H,12,15)/b4-2+
InChIKeyILWSQMPRLRVLKH-DUXPYHPUSA-N
XLogP0.94
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one (CID 166633844) is 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(/C=C/c2ccc(O)c(O)c2)o1.
What is the InChIKey of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ILWSQMPRLRVLKH-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H8N2O4/c13-7-3-1-6(5-8(7)14)2-4-9-11-12-10(15)16-9/h1-5,13-14H,(H,12,15)/b4-2+.
What are the key properties of 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one?
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 220.18 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166633844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).