4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile

C₁₁H₁₁NO₂ — CID 107657547

About 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile

4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile (PubChem CID 107657547) has the molecular formula C₁₁H₁₁NO₂ and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile.

Molecular Properties

• Compound Name: 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
• PubChem CID: 107657547
• Molecular Formula: C₁₁H₁₁NO₂
• Molecular Weight: 189.21 g/mol
• Exact Mass: 189.08
• IUPAC Name: 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
• SMILES: Cc1ccc(C#N)cc1OCC1CO1
• InChI: InChI=1S/C11H11NO2/c1-8-2-3-9(5-12)4-11(8)14-7-10-6-13-10/h2-4,10H,6-7H2,1H3
• InChIKey: JFJTYFVXWPKGDQ-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	189.21
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile?

The IUPAC name of 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile (CID 107657547) is 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile.

What is the SMILES notation for 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile?

The canonical SMILES for 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile is Cc1ccc(C#N)cc1OCC1CO1.

What is the InChIKey of 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile?

The InChIKey is JFJTYFVXWPKGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-2-3-9(5-12)4-11(8)14-7-10-6-13-10/h2-4,10H,6-7H2,1H3.

What are the key properties of 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile?

4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 107657547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107657547 — identifiers, structure, computed properties (public domain)

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