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

C18H12FN3O5 — CID 7707452

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

(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7707452) has the molecular formula C18H12FN3O5 and a molecular weight of 369.31 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7707452
• Molecular Formula: C18H12FN3O5
• Molecular Weight: 369.31 g/mol
• Exact Mass: 369.08
• IUPAC Name: (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H12FN3O5/c1-9-2-7-12(8-13(9)22(25)26)21-17(23)14-15(20-27-16(14)18(21)24)10-3-5-11(19)6-4-10/h2-8,14,16H,1H3/t14-,16+/m1/s1
• InChIKey: BKCHBGKVJZTYME-ZBFHGGJFSA-N
• XLogP: 2.33
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.31
LogP ≤ 5	2.33
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 (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7707452) is (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)cc1[N+](=O)[O-].

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

The InChIKey is BKCHBGKVJZTYME-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H12FN3O5/c1-9-2-7-12(8-13(9)22(25)26)21-17(23)14-15(20-27-16(14)18(21)24)10-3-5-11(19)6-4-10/h2-8,14,16H,1H3/t14-,16+/m1/s1.

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

(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 369.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-(4-fluorophenyl)-5-(4-methyl-3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7707452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).