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

C25H19ClN4O9 — CID 100556284

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

(3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100556284) has the molecular formula C25H19ClN4O9 and a molecular weight of 554.90 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100556284
• Molecular Formula: C25H19ClN4O9
• Molecular Weight: 554.90 g/mol
• Exact Mass: 554.08
• IUPAC Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C25H19ClN4O9/c1-37-19-11-17(18(30(35)36)12-20(19)38-2)22-21-23(39-28(22)15-4-3-5-16(10-15)29(33)34)25(32)27(24(21)31)14-8-6-13(26)7-9-14/h3-12,21-23H,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: FAQNPEIKAMSWSM-DNVJHFABSA-N
• XLogP: 4.22
• TPSA: 154.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.90
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100556284) is (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OC.

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

The InChIKey is FAQNPEIKAMSWSM-DNVJHFABSA-N. The full InChI is InChI=1S/C25H19ClN4O9/c1-37-19-11-17(18(30(35)36)12-20(19)38-2)22-21-23(39-28(22)15-4-3-5-16(10-15)29(33)34)25(32)27(24(21)31)14-8-6-13(26)7-9-14/h3-12,21-23H,1-2H3/t21-,22-,23-/m1/s1.

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

(3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 554.90 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100556284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).