(E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one

C17H12N2O3 — CID 127033558

IUPAC(E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1
InChIInChI=1S/C17H12N2O3/c20-16(13-7-3-1-4-8-13)12-11-15-17(18-22-19(15)21)14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKeyMAGXTZWQHXILQG-VAWYXSNFSA-N
MW292.29 g/mol
LogP2.87
Rot. Bonds4

About (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one

(E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one (PubChem CID 127033558) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one
PubChem CID127033558
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name(E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1
InChIInChI=1S/C17H12N2O3/c20-16(13-7-3-1-4-8-13)12-11-15-17(18-22-19(15)21)14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKeyMAGXTZWQHXILQG-VAWYXSNFSA-N
XLogP2.87
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one (CID 127033558) is (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1.
What is the InChIKey of (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one?
The InChIKey is MAGXTZWQHXILQG-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H12N2O3/c20-16(13-7-3-1-4-8-13)12-11-15-17(18-22-19(15)21)14-9-5-2-6-10-14/h1-12H/b12-11+.
What are the key properties of (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one?
(E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one has a molecular weight of 292.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 127033558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).