2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide

C18H13BrN6O5 — CID 16832839

About 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide

2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 16832839) has the molecular formula C18H13BrN6O5 and a molecular weight of 473.24 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 16832839
• Molecular Formula: C18H13BrN6O5
• Molecular Weight: 473.24 g/mol
• Exact Mass: 472.01
• IUPAC Name: 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide
• SMILES: O=C(CN1N=NC2C(=O)N(c3ccc(Br)cc3)C(=O)C21)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H13BrN6O5/c19-10-5-7-11(8-6-10)24-17(27)15-16(18(24)28)23(22-21-15)9-14(26)20-12-3-1-2-4-13(12)25(29)30/h1-8,15-16H,9H2,(H,20,26)
• InChIKey: JLRZGEQAKHTQHR-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 137.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.24
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
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 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide (CID 16832839) is 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide?

The canonical SMILES for 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide is O=C(CN1N=NC2C(=O)N(c3ccc(Br)cc3)C(=O)C21)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide?

The InChIKey is JLRZGEQAKHTQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN6O5/c19-10-5-7-11(8-6-10)24-17(27)15-16(18(24)28)23(22-21-15)9-14(26)20-12-3-1-2-4-13(12)25(29)30/h1-8,15-16H,9H2,(H,20,26).

What are the key properties of 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide?

2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 473.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 16832839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).