(3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C23H16BrN3O6 — CID 98352525

About (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98352525) has the molecular formula C23H16BrN3O6 and a molecular weight of 510.30 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98352525
• Molecular Formula: C23H16BrN3O6
• Molecular Weight: 510.30 g/mol
• Exact Mass: 509.02
• IUPAC Name: (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cc([N+](=O)[O-])ccc2O)C(=O)N1c1ccc(Br)cc1
• InChI: InChI=1S/C23H16BrN3O6/c24-13-6-8-14(9-7-13)25-22(29)19-20(17-12-16(27(31)32)10-11-18(17)28)26(33-21(19)23(25)30)15-4-2-1-3-5-15/h1-12,19-21,28H/t19-,20-,21-/m0/s1
• InChIKey: SEKXHFOHRWWZLY-ACRUOGEOSA-N
• XLogP: 4.11
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.30
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98352525) is (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cc([N+](=O)[O-])ccc2O)C(=O)N1c1ccc(Br)cc1.

What is the InChIKey of (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is SEKXHFOHRWWZLY-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H16BrN3O6/c24-13-6-8-14(9-7-13)25-22(29)19-20(17-12-16(27(31)32)10-11-18(17)28)26(33-21(19)23(25)30)15-4-2-1-3-5-15/h1-12,19-21,28H/t19-,20-,21-/m0/s1.

What are the key properties of (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 510.30 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-5-(4-bromophenyl)-3-(2-hydroxy-5-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98352525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).