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

C27H23N3O7 — CID 3335380

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

3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3335380) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is 3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3335380
• Molecular Formula: C27H23N3O7
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.15
• IUPAC Name: 3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccccc1C1NC(Cc2ccccc2)(C(=O)O)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C12
• InChI: InChI=1S/C27H23N3O7/c1-37-20-13-6-5-12-19(20)23-21-22(27(28-23,26(33)34)15-16-8-3-2-4-9-16)25(32)29(24(21)31)17-10-7-11-18(14-17)30(35)36/h2-14,21-23,28H,15H2,1H3,(H,33,34)
• InChIKey: CICIILGGZAWACN-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3335380) is 3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccccc1C1NC(Cc2ccccc2)(C(=O)O)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C12.

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

The InChIKey is CICIILGGZAWACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-37-20-13-6-5-12-19(20)23-21-22(27(28-23,26(33)34)15-16-8-3-2-4-9-16)25(32)29(24(21)31)17-10-7-11-18(14-17)30(35)36/h2-14,21-23,28H,15H2,1H3,(H,33,34).

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

3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 501.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-(2-methoxyphenyl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3335380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).