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

C34H26N4O8 — CID 4686753

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

5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4686753) has the molecular formula C34H26N4O8 and a molecular weight of 618.60 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 4686753
• Molecular Formula: C34H26N4O8
• Molecular Weight: 618.60 g/mol
• Exact Mass: 618.18
• IUPAC Name: 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H26N4O8/c39-31-28-29(32(40)36(31)26-7-4-8-27(19-26)38(45)46)34(33(41)42,20-23-13-17-25(18-14-23)37(43)44)35-30(28)24-15-11-22(12-16-24)10-9-21-5-2-1-3-6-21/h1-19,28-30,35H,20H2,(H,41,42)
• InChIKey: GPNCFBZYNPVWPZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	5.19
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4686753) is 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is GPNCFBZYNPVWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O8/c39-31-28-29(32(40)36(31)26-7-4-8-27(19-26)38(45)46)34(33(41)42,20-23-13-17-25(18-14-23)37(43)44)35-30(28)24-15-11-22(12-16-24)10-9-21-5-2-1-3-6-21/h1-19,28-30,35H,20H2,(H,41,42).

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

5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 618.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4686753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).