3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium

C16H14N2O4 — CID 5306430

IUPAC3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium
SMILESCOc1ccc(-c2noc(-c3ccc(OC)cc3)[n+]2[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-20-13-7-3-11(4-8-13)15-17-22-16(18(15)19)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3
InChIKeyHFDBMKZHABMUNC-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.66
Rot. Bonds4

About 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium

3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium (PubChem CID 5306430) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium.

Molecular Properties

Compound Name3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium
PubChem CID5306430
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium
SMILESCOc1ccc(-c2noc(-c3ccc(OC)cc3)[n+]2[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-20-13-7-3-11(4-8-13)15-17-22-16(18(15)19)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3
InChIKeyHFDBMKZHABMUNC-UHFFFAOYSA-N
XLogP2.66
TPSA71.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium?
The IUPAC name of 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium (CID 5306430) is 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium.
What is the SMILES notation for 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium?
The canonical SMILES for 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium is COc1ccc(-c2noc(-c3ccc(OC)cc3)[n+]2[O-])cc1.
What is the InChIKey of 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium?
The InChIKey is HFDBMKZHABMUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-20-13-7-3-11(4-8-13)15-17-22-16(18(15)19)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3.
What are the key properties of 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium?
3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium has a molecular weight of 298.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium is sourced from PubChem (CID 5306430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).