2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C₁₆H₁₈BrFN₂O₃ — CID 156610622

About 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 156610622) has the molecular formula C₁₆H₁₈BrFN₂O₃ and a molecular weight of 385.23 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
• PubChem CID: 156610622
• Molecular Formula: C₁₆H₁₈BrFN₂O₃
• Molecular Weight: 385.23 g/mol
• Exact Mass: 384.05
• IUPAC Name: 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
• SMILES: COCCN1C(=O)C2CN(Cc3ccc(F)c(Br)c3)CC2C1=O
• InChI: InChI=1S/C16H18BrFN2O3/c1-23-5-4-20-15(21)11-8-19(9-12(11)16(20)22)7-10-2-3-14(18)13(17)6-10/h2-3,6,11-12H,4-5,7-9H2,1H3
• InChIKey: DXJXJBNZDAIYND-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.23
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 156610622) is 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COCCN1C(=O)C2CN(Cc3ccc(F)c(Br)c3)CC2C1=O.

What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?

The InChIKey is DXJXJBNZDAIYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O3/c1-23-5-4-20-15(21)11-8-19(9-12(11)16(20)22)7-10-2-3-14(18)13(17)6-10/h2-3,6,11-12H,4-5,7-9H2,1H3.

What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?

2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 385.23 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromo-4-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 156610622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156610622 — identifiers, structure, computed properties (public domain)

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