2-[(E)-2-ethoxyethenyl]benzonitrile

C₁₁H₁₁NO — CID 13411125

About 2-[(E)-2-ethoxyethenyl]benzonitrile

2-[(E)-2-ethoxyethenyl]benzonitrile (PubChem CID 13411125) has the molecular formula C₁₁H₁₁NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-[(E)-2-ethoxyethenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(E)-2-ethoxyethenyl]benzonitrile
• PubChem CID: 13411125
• Molecular Formula: C₁₁H₁₁NO
• Molecular Weight: 173.21 g/mol
• Exact Mass: 173.08
• IUPAC Name: 2-[(E)-2-ethoxyethenyl]benzonitrile
• SMILES: CCO/C=C/c1ccccc1C#N
• InChI: InChI=1S/C11H11NO/c1-2-13-8-7-10-5-3-4-6-11(10)9-12/h3-8H,2H2,1H3/b8-7+
• InChIKey: HUIHFPWFJLICJF-BQYQJAHWSA-N
• XLogP: 2.57
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	173.21
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-ethoxyethenyl]benzonitrile?

The IUPAC name of 2-[(E)-2-ethoxyethenyl]benzonitrile (CID 13411125) is 2-[(E)-2-ethoxyethenyl]benzonitrile.

What is the SMILES notation for 2-[(E)-2-ethoxyethenyl]benzonitrile?

The canonical SMILES for 2-[(E)-2-ethoxyethenyl]benzonitrile is CCO/C=C/c1ccccc1C#N.

What is the InChIKey of 2-[(E)-2-ethoxyethenyl]benzonitrile?

The InChIKey is HUIHFPWFJLICJF-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-13-8-7-10-5-3-4-6-11(10)9-12/h3-8H,2H2,1H3/b8-7+.

What are the key properties of 2-[(E)-2-ethoxyethenyl]benzonitrile?

2-[(E)-2-ethoxyethenyl]benzonitrile has a molecular weight of 173.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-ethoxyethenyl]benzonitrile is sourced from PubChem (CID 13411125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 13411125 — identifiers, structure, computed properties (public domain)

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