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

C26H24Cl3N3O6 — CID 4687025

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

5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4687025) has the molecular formula C26H24Cl3N3O6 and a molecular weight of 580.85 g/mol. Its IUPAC name is 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 4687025
• Molecular Formula: C26H24Cl3N3O6
• Molecular Weight: 580.85 g/mol
• Exact Mass: 579.07
• IUPAC Name: 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3cc(Cl)cc(Cl)c3Cl)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C26H24Cl3N3O6/c27-14-10-17(21(29)18(28)11-14)22-19-20(24(34)31(23(19)33)15-4-2-1-3-5-15)26(30-22,25(35)36)12-13-6-8-16(9-7-13)32(37)38/h6-11,15,19-20,22,30H,1-5,12H2,(H,35,36)
• InChIKey: YLJISONLPPREOZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.85
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4687025) is 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cc(Cl)cc(Cl)c3Cl)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1C1CCCCC1.

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

The InChIKey is YLJISONLPPREOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3N3O6/c27-14-10-17(21(29)18(28)11-14)22-19-20(24(34)31(23(19)33)15-4-2-1-3-5-15)26(30-22,25(35)36)12-13-6-8-16(9-7-13)32(37)38/h6-11,15,19-20,22,30H,1-5,12H2,(H,35,36).

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

5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 580.85 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4687025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).