1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H22BrN3O7 — CID 3772630

About 1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3772630) has the molecular formula C23H22BrN3O7 and a molecular weight of 532.35 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3772630
• Molecular Formula: C23H22BrN3O7
• Molecular Weight: 532.35 g/mol
• Exact Mass: 531.06
• IUPAC Name: 1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCC(C)C1(C(=O)O)NC(c2cc(Br)ccc2O)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C21
• InChI: InChI=1S/C23H22BrN3O7/c1-3-11(2)23(22(31)32)18-17(19(25-23)15-9-12(24)7-8-16(15)28)20(29)26(21(18)30)13-5-4-6-14(10-13)27(33)34/h4-11,17-19,25,28H,3H2,1-2H3,(H,31,32)
• InChIKey: JOCWEMNHXGVZGF-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 150.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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 1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3772630) is 1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-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-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCC(C)C1(C(=O)O)NC(c2cc(Br)ccc2O)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C21.

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

The InChIKey is JOCWEMNHXGVZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O7/c1-3-11(2)23(22(31)32)18-17(19(25-23)15-9-12(24)7-8-16(15)28)20(29)26(21(18)30)13-5-4-6-14(10-13)27(33)34/h4-11,17-19,25,28H,3H2,1-2H3,(H,31,32).

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

1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 532.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-hydroxyphenyl)-3-butan-2-yl-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3772630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).