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

C24H24BrN3O7 — CID 3676331

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

1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3676331) has the molecular formula C24H24BrN3O7 and a molecular weight of 546.37 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3676331
• Molecular Formula: C24H24BrN3O7
• Molecular Weight: 546.37 g/mol
• Exact Mass: 545.08
• IUPAC Name: 1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CCCCN1C(=O)C2C(c3cc(Br)ccc3O)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O
• InChI: InChI=1S/C24H24BrN3O7/c1-2-3-10-27-21(30)18-19(22(27)31)24(23(32)33,12-13-4-7-15(8-5-13)28(34)35)26-20(18)16-11-14(25)6-9-17(16)29/h4-9,11,18-20,26,29H,2-3,10,12H2,1H3,(H,32,33)
• InChIKey: HYZVSKXQJWLCNY-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 150.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.37
LogP ≤ 5	3.17
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)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3676331) is 1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-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)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3cc(Br)ccc3O)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C1=O.

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

The InChIKey is HYZVSKXQJWLCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O7/c1-2-3-10-27-21(30)18-19(22(27)31)24(23(32)33,12-13-4-7-15(8-5-13)28(34)35)26-20(18)16-11-14(25)6-9-17(16)29/h4-9,11,18-20,26,29H,2-3,10,12H2,1H3,(H,32,33).

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

1-(5-bromo-2-hydroxyphenyl)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 546.37 g/mol, XLogP of 3.17, 8 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)-5-butyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3676331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).