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

C18H11Cl2N3O5 — CID 1422317

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

(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1422317) has the molecular formula C18H11Cl2N3O5 and a molecular weight of 420.21 g/mol. Its IUPAC name is (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 1422317
• Molecular Formula: C18H11Cl2N3O5
• Molecular Weight: 420.21 g/mol
• Exact Mass: 419.01
• IUPAC Name: (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]2C1=O
• InChI: InChI=1S/C18H11Cl2N3O5/c1-8-2-4-10(23(26)27)7-13(8)22-17(24)14-15(21-28-16(14)18(22)25)11-5-3-9(19)6-12(11)20/h2-7,14,16H,1H3/t14-,16-/m0/s1
• InChIKey: JVJIELLRMWCJEJ-HOCLYGCPSA-N
• XLogP: 3.50
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.21
LogP ≤ 5	3.50
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,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1422317) is (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]2C1=O.

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

The InChIKey is JVJIELLRMWCJEJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H11Cl2N3O5/c1-8-2-4-10(23(26)27)7-13(8)22-17(24)14-15(21-28-16(14)18(22)25)11-5-3-9(19)6-12(11)20/h2-7,14,16H,1H3/t14-,16-/m0/s1.

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

(3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 420.21 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-(2,4-dichlorophenyl)-5-(2-methyl-5-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1422317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).