4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile

C25H19N3O3 — CID 3782385

About 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile

4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile (PubChem CID 3782385) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
• PubChem CID: 3782385
• Molecular Formula: C25H19N3O3
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.14
• IUPAC Name: 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
• SMILES: Cc1ccccc1C1C2C(=O)N(c3ccc(C#N)cc3)C(=O)C2ON1c1ccccc1
• InChI: InChI=1S/C25H19N3O3/c1-16-7-5-6-10-20(16)22-21-23(31-28(22)19-8-3-2-4-9-19)25(30)27(24(21)29)18-13-11-17(15-26)12-14-18/h2-14,21-23H,1H3
• InChIKey: JIYBIUMRFZYGLJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 73.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile?

The IUPAC name of 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile (CID 3782385) is 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile.

What is the SMILES notation for 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile?

The canonical SMILES for 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile is Cc1ccccc1C1C2C(=O)N(c3ccc(C#N)cc3)C(=O)C2ON1c1ccccc1.

What is the InChIKey of 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile?

The InChIKey is JIYBIUMRFZYGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c1-16-7-5-6-10-20(16)22-21-23(31-28(22)19-8-3-2-4-9-19)25(30)27(24(21)29)18-13-11-17(15-26)12-14-18/h2-14,21-23H,1H3.

What are the key properties of 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile?

4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile has a molecular weight of 409.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile is sourced from PubChem (CID 3782385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).