Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile

C₁₂H₁₆ClNO₃Si — CID 159841475

About Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile

Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile (PubChem CID 159841475) has the molecular formula C₁₂H₁₆ClNO₃Si and a molecular weight of 285.80 g/mol. Its IUPAC name is carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile.

Molecular Properties

• Compound Name: Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile
• PubChem CID: 159841475
• Molecular Formula: C₁₂H₁₆ClNO₃Si
• Molecular Weight: 285.80 g/mol
• Exact Mass: 285.06
• IUPAC Name: carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile
• SMILES: CC1=CC=C(C(C#N)O[Si](C)(C)CCl)C1.O=C=O
• InChI: InChI=1S/C11H16ClNOSi.CO2/c1-9-4-5-10(6-9)11(7-13)14-15(2,3)8-12;2-1-3/h4-5,11H,6,8H2,1-3H3
• InChIKey: NOSPPKGBDQEPOY-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 67.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.80
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile?

The IUPAC name of Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile (CID 159841475) is carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile.

What is the SMILES notation for Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile?

The canonical SMILES for Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile is CC1=CC=C(C(C#N)O[Si](C)(C)CCl)C1.O=C=O.

What is the InChIKey of Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile?

The InChIKey is NOSPPKGBDQEPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOSi.CO2/c1-9-4-5-10(6-9)11(7-13)14-15(2,3)8-12;2-1-3/h4-5,11H,6,8H2,1-3H3;.

What are the key properties of Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile?

Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile has a molecular weight of 285.80 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Carbon dioxide;2-[chloromethyl(dimethyl)silyl]oxy-2-(4-methylcyclopenta-1,3-dien-1-yl)acetonitrile is sourced from PubChem (CID 159841475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159841475 — identifiers, structure, computed properties (public domain)

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