3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione

C₁₀H₁₀BrNO₃ — CID 141185868

About 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione

3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione (PubChem CID 141185868) has the molecular formula C₁₀H₁₀BrNO₃ and a molecular weight of 272.10 g/mol. Its IUPAC name is 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione.

Molecular Properties

• Compound Name: 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione
• PubChem CID: 141185868
• Molecular Formula: C₁₀H₁₀BrNO₃
• Molecular Weight: 272.10 g/mol
• Exact Mass: 270.98
• IUPAC Name: 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione
• SMILES: COCN1C(=O)C(=O)C2(Br)CC=CC=C12
• InChI: InChI=1S/C10H10BrNO3/c1-15-6-12-7-4-2-3-5-10(7,11)8(13)9(12)14/h2-4H,5-6H2,1H3
• InChIKey: MCGNTXLBIQTDIO-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.10
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione?

The IUPAC name of 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione (CID 141185868) is 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione.

What is the SMILES notation for 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione?

The canonical SMILES for 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione is COCN1C(=O)C(=O)C2(Br)CC=CC=C12.

What is the InChIKey of 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione?

The InChIKey is MCGNTXLBIQTDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-15-6-12-7-4-2-3-5-10(7,11)8(13)9(12)14/h2-4H,5-6H2,1H3.

What are the key properties of 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione?

3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione has a molecular weight of 272.10 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-bromo-1-(methoxymethyl)-4H-indole-2,3-dione is sourced from PubChem (CID 141185868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141185868 — identifiers, structure, computed properties (public domain)

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