[5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone

C16H10N2O6 — CID 102123396

IUPAC[5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1noc(C(=O)c2ccc(O)cc2)[n+]1[O-]
InChIInChI=1S/C16H10N2O6/c19-11-5-1-9(2-6-11)13(21)15-17-24-16(18(15)23)14(22)10-3-7-12(20)8-4-10/h1-8,19-20H
InChIKeyQZPLLUQBCNUBJD-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.18
Rot. Bonds4

About [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone

[5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone (PubChem CID 102123396) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone
PubChem CID102123396
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Name[5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1noc(C(=O)c2ccc(O)cc2)[n+]1[O-]
InChIInChI=1S/C16H10N2O6/c19-11-5-1-9(2-6-11)13(21)15-17-24-16(18(15)23)14(22)10-3-7-12(20)8-4-10/h1-8,19-20H
InChIKeyQZPLLUQBCNUBJD-UHFFFAOYSA-N
XLogP1.18
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone (CID 102123396) is [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)c1noc(C(=O)c2ccc(O)cc2)[n+]1[O-].
What is the InChIKey of [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is QZPLLUQBCNUBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c19-11-5-1-9(2-6-11)13(21)15-17-24-16(18(15)23)14(22)10-3-7-12(20)8-4-10/h1-8,19-20H.
What are the key properties of [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone?
[5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 326.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxybenzoyl)-4-oxido-1,2,4-oxadiazol-4-ium-3-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 102123396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).