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

C16H10N2O6 — CID 102123397

IUPAC[4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1no[n+]([O-])c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C16H10N2O6/c19-11-5-1-9(2-6-11)15(21)13-14(18(23)24-17-13)16(22)10-3-7-12(20)8-4-10/h1-8,19-20H
InChIKeyUZFKEAKTWDOHNF-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.18
Rot. Bonds4

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

[4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone (PubChem CID 102123397) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is [4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone
PubChem CID102123397
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Name[4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)c1no[n+]([O-])c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C16H10N2O6/c19-11-5-1-9(2-6-11)15(21)13-14(18(23)24-17-13)16(22)10-3-7-12(20)8-4-10/h1-8,19-20H
InChIKeyUZFKEAKTWDOHNF-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone (CID 102123397) is [4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)c1no[n+]([O-])c1C(=O)c1ccc(O)cc1.
What is the InChIKey of [4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is UZFKEAKTWDOHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c19-11-5-1-9(2-6-11)15(21)13-14(18(23)24-17-13)16(22)10-3-7-12(20)8-4-10/h1-8,19-20H.
What are the key properties of [4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone?
[4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-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 [4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 102123397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).