(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C17H10BrN3O5 — CID 6557049

About (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6557049) has the molecular formula C17H10BrN3O5 and a molecular weight of 416.19 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6557049
• Molecular Formula: C17H10BrN3O5
• Molecular Weight: 416.19 g/mol
• Exact Mass: 414.98
• IUPAC Name: (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@H]2C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C17H10BrN3O5/c18-10-3-7-11(8-4-10)20-16(22)13-14(19-26-15(13)17(20)23)9-1-5-12(6-2-9)21(24)25/h1-8,13,15H/t13-,15+/m0/s1
• InChIKey: XLSYZQQQEVRNQE-DZGCQCFKSA-N
• XLogP: 2.65
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.19
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6557049) is (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NO[C@H]2C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is XLSYZQQQEVRNQE-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H10BrN3O5/c18-10-3-7-11(8-4-10)20-16(22)13-14(19-26-15(13)17(20)23)9-1-5-12(6-2-9)21(24)25/h1-8,13,15H/t13-,15+/m0/s1.

What are the key properties of (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 416.19 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(4-bromophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6557049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).