[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid

C₉H₁₂BNO₄ — CID 142792851

About [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid

[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid (PubChem CID 142792851) has the molecular formula C₉H₁₂BNO₄ and a molecular weight of 209.01 g/mol. Its IUPAC name is [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid.

Molecular Properties

• Compound Name: [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid
• PubChem CID: 142792851
• Molecular Formula: C₉H₁₂BNO₄
• Molecular Weight: 209.01 g/mol
• Exact Mass: 209.09
• IUPAC Name: [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid
• SMILES: CNC(=O)c1ccc(OB(O)O)cc1C
• InChI: InChI=1S/C9H12BNO4/c1-6-5-7(15-10(13)14)3-4-8(6)9(12)11-2/h3-5,13-14H,1-2H3,(H,11,12)
• InChIKey: KJCDOEQWVGCAJW-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	209.01
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid?

The IUPAC name of [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid (CID 142792851) is [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid.

What is the SMILES notation for [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid?

The canonical SMILES for [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid is CNC(=O)c1ccc(OB(O)O)cc1C.

What is the InChIKey of [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid?

The InChIKey is KJCDOEQWVGCAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO4/c1-6-5-7(15-10(13)14)3-4-8(6)9(12)11-2/h3-5,13-14H,1-2H3,(H,11,12).

What are the key properties of [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid?

[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid has a molecular weight of 209.01 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid is sourced from PubChem (CID 142792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142792851 — identifiers, structure, computed properties (public domain)

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