5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C29H25N3O6 — CID 3540204

About 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3540204) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3540204
• Molecular Formula: C29H25N3O6
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.17
• IUPAC Name: 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(C=Cc3ccccc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C29H25N3O6/c33-26-24-23(16-13-19-7-3-1-4-8-19)30-29(28(35)36,17-20-11-14-22(15-12-20)32(37)38)25(24)27(34)31(26)18-21-9-5-2-6-10-21/h1-16,23-25,30H,17-18H2,(H,35,36)
• InChIKey: RYXHVNIWKJVFNV-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3540204) is 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(C=Cc3ccccc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1Cc1ccccc1.

What is the InChIKey of 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is RYXHVNIWKJVFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6/c33-26-24-23(16-13-19-7-3-1-4-8-19)30-29(28(35)36,17-20-11-14-22(15-12-20)32(37)38)25(24)27(34)31(26)18-21-9-5-2-6-10-21/h1-16,23-25,30H,17-18H2,(H,35,36).

What are the key properties of 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3540204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).