Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate

C₁₀H₇BrFNO₂ — CID 170542093

About Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate

Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate (PubChem CID 170542093) has the molecular formula C₁₀H₇BrFNO₂ and a molecular weight of 272.07 g/mol. Its IUPAC name is methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate.

Molecular Properties

• Compound Name: Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate
• PubChem CID: 170542093
• Molecular Formula: C₁₀H₇BrFNO₂
• Molecular Weight: 272.07 g/mol
• Exact Mass: 270.96
• IUPAC Name: methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate
• SMILES: [C-]#[N+]Cc1cc(Br)cc(F)c1C(=O)OC
• InChI: InChI=1S/C10H7BrFNO2/c1-13-5-6-3-7(11)4-8(12)9(6)10(14)15-2/h3-4H,5H2,2H3
• InChIKey: NGLMKPAWIBGKQF-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 30.66 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.07
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate?

The IUPAC name of Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate (CID 170542093) is methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate.

What is the SMILES notation for Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate?

The canonical SMILES for Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate is [C-]#[N+]Cc1cc(Br)cc(F)c1C(=O)OC.

What is the InChIKey of Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate?

The InChIKey is NGLMKPAWIBGKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO2/c1-13-5-6-3-7(11)4-8(12)9(6)10(14)15-2/h3-4H,5H2,2H3.

What are the key properties of Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate?

Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate has a molecular weight of 272.07 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate is sourced from PubChem (CID 170542093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170542093 — identifiers, structure, computed properties (public domain)

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