N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide

C₁₂H₁₂Cl₂N₂O₂ — CID 108941338

About N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide

N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide (PubChem CID 108941338) has the molecular formula C₁₂H₁₂Cl₂N₂O₂ and a molecular weight of 287.15 g/mol. Its IUPAC name is N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide.

Molecular Properties

• Compound Name: N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide
• PubChem CID: 108941338
• Molecular Formula: C₁₂H₁₂Cl₂N₂O₂
• Molecular Weight: 287.15 g/mol
• Exact Mass: 286.03
• IUPAC Name: N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide
• SMILES: C=CCNC(=O)CC(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C12H12Cl2N2O2/c1-2-5-15-11(17)7-12(18)16-10-6-8(13)3-4-9(10)14/h2-4,6H,1,5,7H2,(H,15,17)(H,16,18)
• InChIKey: BWDUCTUASFYXQL-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.15
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide?

The IUPAC name of N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide (CID 108941338) is N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide.

What is the SMILES notation for N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide?

The canonical SMILES for N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)Nc1cc(Cl)ccc1Cl.

What is the InChIKey of N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide?

The InChIKey is BWDUCTUASFYXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c1-2-5-15-11(17)7-12(18)16-10-6-8(13)3-4-9(10)14/h2-4,6H,1,5,7H2,(H,15,17)(H,16,18).

What are the key properties of N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide?

N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide has a molecular weight of 287.15 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide is sourced from PubChem (CID 108941338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108941338 — identifiers, structure, computed properties (public domain)

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