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

C16H14N2O4 — CID 830693

IUPAC3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOc1ccc(-c2no[n+]([O-])c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C16H14N2O4/c1-20-13-7-3-11(4-8-13)15-16(18(19)22-17-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3
InChIKeyVFVWUBWCNIMKNN-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.66
Rot. Bonds4

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

3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 830693) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID830693
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOc1ccc(-c2no[n+]([O-])c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C16H14N2O4/c1-20-13-7-3-11(4-8-13)15-16(18(19)22-17-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3
InChIKeyVFVWUBWCNIMKNN-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'}

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Related Compounds

3-methyl-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 122382997
2,3-bis(4-methoxyphenyl)-5,6-dimethylpyrazine
CID 14100167
3,5-bis(4-methoxyphenyl)-4-oxido-1,2,4-oxadiazol-4-ium
CID 5306430
4,5-dichloro-3-(4-methoxyphenyl)-1,2-oxazole
CID 131867696
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
2,3,5-tris(4-methoxyphenyl)pyridine
CID 10834626
1-(113C)methoxy-4-methylbenzene
CID 166176950
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
2,3,8,9-tetrakis(4-methoxyphenyl)pyrazino[2,3-f]quinoxaline
CID 15620164
3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole
CID 154708659
3-(4-methoxyphenyl)-5-methyl-4-methylsulfanyl-1,2-oxazole
CID 68883545
5-chloro-4-(4-methoxyphenyl)-2-methyl-1H-imidazole
CID 54002462

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 830693) is 3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium is COc1ccc(-c2no[n+]([O-])c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is VFVWUBWCNIMKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-20-13-7-3-11(4-8-13)15-16(18(19)22-17-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3.
What are the key properties of 3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-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 3,4-bis(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 830693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).