2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile

C₁₄H₁₆ClNO — CID 65496732

About 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 65496732) has the molecular formula C₁₄H₁₆ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
• PubChem CID: 65496732
• Molecular Formula: C₁₄H₁₆ClNO
• Molecular Weight: 249.74 g/mol
• Exact Mass: 249.09
• IUPAC Name: 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile
• SMILES: Cc1ccc(OCC2(CC#N)CC2)c(CCl)c1
• InChI: InChI=1S/C14H16ClNO/c1-11-2-3-13(12(8-11)9-15)17-10-14(4-5-14)6-7-16/h2-3,8H,4-6,9-10H2,1H3
• InChIKey: ULODPOWUBYYVTC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	249.74
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile?

The IUPAC name of 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile (CID 65496732) is 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile.

What is the SMILES notation for 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile?

The canonical SMILES for 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile is Cc1ccc(OCC2(CC#N)CC2)c(CCl)c1.

What is the InChIKey of 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile?

The InChIKey is ULODPOWUBYYVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-11-2-3-13(12(8-11)9-15)17-10-14(4-5-14)6-7-16/h2-3,8H,4-6,9-10H2,1H3.

What are the key properties of 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile?

2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 249.74 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(chloromethyl)-4-methylphenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65496732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 65496732 — identifiers, structure, computed properties (public domain)

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