(E)-2,4-dichlorohex-4-en-3-imine

C₆H₉Cl₂N — CID 123912179

About (E)-2,4-dichlorohex-4-en-3-imine

(E)-2,4-dichlorohex-4-en-3-imine (PubChem CID 123912179) has the molecular formula C₆H₉Cl₂N and a molecular weight of 166.05 g/mol. Its IUPAC name is (E)-2,4-dichlorohex-4-en-3-imine.

Molecular Properties

• Compound Name: (E)-2,4-dichlorohex-4-en-3-imine
• PubChem CID: 123912179
• Molecular Formula: C₆H₉Cl₂N
• Molecular Weight: 166.05 g/mol
• Exact Mass: 165.01
• IUPAC Name: (E)-2,4-dichlorohex-4-en-3-imine
• SMILES: [H]/N=C(C(/Cl)=C\C)\C(C)Cl
• InChI: InChI=1S/C6H9Cl2N/c1-3-5(8)6(9)4(2)7/h3-4,9H,1-2H3/b5-3+,9-6+
• InChIKey: CLKHKALJTCZHDY-USXIXMCRSA-N
• XLogP: 2.78
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	166.05
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2,4-dichlorohex-4-en-3-imine?

The IUPAC name of (E)-2,4-dichlorohex-4-en-3-imine (CID 123912179) is (E)-2,4-dichlorohex-4-en-3-imine.

What is the SMILES notation for (E)-2,4-dichlorohex-4-en-3-imine?

The canonical SMILES for (E)-2,4-dichlorohex-4-en-3-imine is [H]/N=C(C(/Cl)=C\C)\C(C)Cl.

What is the InChIKey of (E)-2,4-dichlorohex-4-en-3-imine?

The InChIKey is CLKHKALJTCZHDY-USXIXMCRSA-N. The full InChI is InChI=1S/C6H9Cl2N/c1-3-5(8)6(9)4(2)7/h3-4,9H,1-2H3/b5-3+,9-6+.

What are the key properties of (E)-2,4-dichlorohex-4-en-3-imine?

(E)-2,4-dichlorohex-4-en-3-imine has a molecular weight of 166.05 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2,4-dichlorohex-4-en-3-imine is sourced from PubChem (CID 123912179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123912179 — identifiers, structure, computed properties (public domain)

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