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

C27H22BrN3O7 — CID 4000294

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

3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4000294) has the molecular formula C27H22BrN3O7 and a molecular weight of 580.39 g/mol. Its IUPAC name is 3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 4000294
• Molecular Formula: C27H22BrN3O7
• Molecular Weight: 580.39 g/mol
• Exact Mass: 579.06
• IUPAC Name: 3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1cc([N+](=O)[O-])ccc1N1C(=O)C2C(c3ccc(Br)cc3)NC(Cc3ccccc3)(C(=O)O)C2C1=O
• InChI: InChI=1S/C27H22BrN3O7/c1-38-20-13-18(31(36)37)11-12-19(20)30-24(32)21-22(25(30)33)27(26(34)35,14-15-5-3-2-4-6-15)29-23(21)16-7-9-17(28)10-8-16/h2-13,21-23,29H,14H2,1H3,(H,34,35)
• InChIKey: RVEZGEZXPLTWRA-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.39
LogP ≤ 5	3.88
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-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4000294) is 3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-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-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cc([N+](=O)[O-])ccc1N1C(=O)C2C(c3ccc(Br)cc3)NC(Cc3ccccc3)(C(=O)O)C2C1=O.

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

The InChIKey is RVEZGEZXPLTWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O7/c1-38-20-13-18(31(36)37)11-12-19(20)30-24(32)21-22(25(30)33)27(26(34)35,14-15-5-3-2-4-6-15)29-23(21)16-7-9-17(28)10-8-16/h2-13,21-23,29H,14H2,1H3,(H,34,35).

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

3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 580.39 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-(4-bromophenyl)-5-(2-methoxy-4-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4000294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).