Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate

C₁₁H₁₀BrCl₂NO₃ — CID 103492691

About Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate

Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate (PubChem CID 103492691) has the molecular formula C₁₁H₁₀BrCl₂NO₃ and a molecular weight of 355.02 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
• PubChem CID: 103492691
• Molecular Formula: C₁₁H₁₀BrCl₂NO₃
• Molecular Weight: 355.02 g/mol
• Exact Mass: 352.92
• IUPAC Name: methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
• SMILES: COC(=O)C(Br)CNC(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C11H10BrCl2NO3/c1-18-11(17)7(12)5-15-10(16)6-2-3-8(13)9(14)4-6/h2-4,7H,5H2,1H3,(H,15,16)
• InChIKey: LCGQJUJRJKUYJF-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.02
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate?

The IUPAC name of Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate (CID 103492691) is methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate.

What is the SMILES notation for Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate?

The canonical SMILES for Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate?

The InChIKey is LCGQJUJRJKUYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2NO3/c1-18-11(17)7(12)5-15-10(16)6-2-3-8(13)9(14)4-6/h2-4,7H,5H2,1H3,(H,15,16).

What are the key properties of Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate?

Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate has a molecular weight of 355.02 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 103492691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103492691 — identifiers, structure, computed properties (public domain)

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