5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H16BrN4O6+ — CID 12065498

About 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 12065498) has the molecular formula C21H16BrN4O6+ and a molecular weight of 500.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 12065498
• Molecular Formula: C21H16BrN4O6+
• Molecular Weight: 500.29 g/mol
• Exact Mass: 499.02
• IUPAC Name: 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccc(-[n+]2[nH]oc(=O)c2C2=NOC3C(=O)N(c4ccc(Br)cc4)C(=O)C23)cc1
• InChI: InChI=1S/C21H15BrN4O6/c1-2-30-14-9-7-13(8-10-14)26-17(21(29)32-24-26)16-15-18(31-23-16)20(28)25(19(15)27)12-5-3-11(22)4-6-12/h3-10,15,18H,2H2,1H3/p+1
• InChIKey: DJZSOGPNHIFRMB-UHFFFAOYSA-O
• XLogP: 1.70
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.29
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 12065498) is 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(-[n+]2[nH]oc(=O)c2C2=NOC3C(=O)N(c4ccc(Br)cc4)C(=O)C23)cc1.

What is the InChIKey of 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is DJZSOGPNHIFRMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15BrN4O6/c1-2-30-14-9-7-13(8-10-14)26-17(21(29)32-24-26)16-15-18(31-23-16)20(28)25(19(15)27)12-5-3-11(22)4-6-12/h3-10,15,18H,2H2,1H3/p+1.

What are the key properties of 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 500.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-3-[3-(4-ethoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 12065498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).