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

C29H24N4O7 — CID 3384169

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

1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3384169) has the molecular formula C29H24N4O7 and a molecular weight of 540.53 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3384169
• Molecular Formula: C29H24N4O7
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.16
• IUPAC Name: 1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: N#Cc1ccccc1C1NC(Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)C2C(=O)N(CCOc3ccccc3)C(=O)C12
• InChI: InChI=1S/C29H24N4O7/c30-17-19-6-4-5-9-22(19)25-23-24(27(35)32(26(23)34)14-15-40-21-7-2-1-3-8-21)29(31-25,28(36)37)16-18-10-12-20(13-11-18)33(38)39/h1-13,23-25,31H,14-16H2,(H,36,37)
• InChIKey: LMTLMJOEJLNWDD-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 162.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
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-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3384169) is 1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is N#Cc1ccccc1C1NC(Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)C2C(=O)N(CCOc3ccccc3)C(=O)C12.

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

The InChIKey is LMTLMJOEJLNWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O7/c30-17-19-6-4-5-9-22(19)25-23-24(27(35)32(26(23)34)14-15-40-21-7-2-1-3-8-21)29(31-25,28(36)37)16-18-10-12-20(13-11-18)33(38)39/h1-13,23-25,31H,14-16H2,(H,36,37).

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

1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 540.53 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyanophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenoxyethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3384169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).