Methyl 3-(2-acetamidophenyl)prop-2-enoate

C₁₂H₁₃NO₃ — CID 54153883

About Methyl 3-(2-acetamidophenyl)prop-2-enoate

Methyl 3-(2-acetamidophenyl)prop-2-enoate (PubChem CID 54153883) has the molecular formula C₁₂H₁₃NO₃ and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-(2-acetamidophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: Methyl 3-(2-acetamidophenyl)prop-2-enoate
• PubChem CID: 54153883
• Molecular Formula: C₁₂H₁₃NO₃
• Molecular Weight: 219.24 g/mol
• Exact Mass: 219.09
• IUPAC Name: methyl 3-(2-acetamidophenyl)prop-2-enoate
• SMILES: COC(=O)C=Cc1ccccc1NC(C)=O
• InChI: InChI=1S/C12H13NO3/c1-9(14)13-11-6-4-3-5-10(11)7-8-12(15)16-2/h3-8H,1-2H3,(H,13,14)
• InChIKey: OJRHLZXQEXLUGU-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	219.24
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3-(2-acetamidophenyl)prop-2-enoate?

The IUPAC name of Methyl 3-(2-acetamidophenyl)prop-2-enoate (CID 54153883) is methyl 3-(2-acetamidophenyl)prop-2-enoate.

What is the SMILES notation for Methyl 3-(2-acetamidophenyl)prop-2-enoate?

The canonical SMILES for Methyl 3-(2-acetamidophenyl)prop-2-enoate is COC(=O)C=Cc1ccccc1NC(C)=O.

What is the InChIKey of Methyl 3-(2-acetamidophenyl)prop-2-enoate?

The InChIKey is OJRHLZXQEXLUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(14)13-11-6-4-3-5-10(11)7-8-12(15)16-2/h3-8H,1-2H3,(H,13,14).

What are the key properties of Methyl 3-(2-acetamidophenyl)prop-2-enoate?

Methyl 3-(2-acetamidophenyl)prop-2-enoate has a molecular weight of 219.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-(2-acetamidophenyl)prop-2-enoate is sourced from PubChem (CID 54153883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54153883 — identifiers, structure, computed properties (public domain)

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