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

C23H16BrN3O5 — CID 51523632

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

(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51523632) has the molecular formula C23H16BrN3O5 and a molecular weight of 494.30 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51523632
• Molecular Formula: C23H16BrN3O5
• Molecular Weight: 494.30 g/mol
• Exact Mass: 493.03
• IUPAC Name: (3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-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](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H16BrN3O5/c24-15-8-6-14(7-9-15)20-19-21(32-26(20)17-4-2-1-3-5-17)23(29)25(22(19)28)16-10-12-18(13-11-16)27(30)31/h1-13,19-21H/t19-,20-,21-/m1/s1
• InChIKey: YHLCVUANJFXJPX-NJDAHSKKSA-N
• XLogP: 4.41
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.30
LogP ≤ 5	4.41
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 (3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51523632) is (3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-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](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is YHLCVUANJFXJPX-NJDAHSKKSA-N. The full InChI is InChI=1S/C23H16BrN3O5/c24-15-8-6-14(7-9-15)20-19-21(32-26(20)17-4-2-1-3-5-17)23(29)25(22(19)28)16-10-12-18(13-11-16)27(30)31/h1-13,19-21H/t19-,20-,21-/m1/s1.

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

(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 494.30 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51523632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).