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

C21H19N3O8 — CID 3815855

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

1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3815855) has the molecular formula C21H19N3O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3815855
• Molecular Formula: C21H19N3O8
• Molecular Weight: 441.40 g/mol
• Exact Mass: 441.12
• IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1cc(C2NC(C)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)ccc1O
• InChI: InChI=1S/C21H19N3O8/c1-21(20(28)29)16-15(17(22-21)10-6-7-13(25)14(8-10)32-2)18(26)23(19(16)27)11-4-3-5-12(9-11)24(30)31/h3-9,15-17,22,25H,1-2H3,(H,28,29)
• InChIKey: SLWFNFFJFRCKED-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 159.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.40
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3815855) is 1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cc(C2NC(C)(C(=O)O)C3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C23)ccc1O.

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

The InChIKey is SLWFNFFJFRCKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O8/c1-21(20(28)29)16-15(17(22-21)10-6-7-13(25)14(8-10)32-2)18(26)23(19(16)27)11-4-3-5-12(9-11)24(30)31/h3-9,15-17,22,25H,1-2H3,(H,28,29).

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

1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 441.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3815855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).