(1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane

C₉H₁₈ClNO₃Si — CID 151254324

About (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane

(1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane (PubChem CID 151254324) has the molecular formula C₉H₁₈ClNO₃Si and a molecular weight of 251.79 g/mol. Its IUPAC name is (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane.

Molecular Properties

• Compound Name: (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane
• PubChem CID: 151254324
• Molecular Formula: C₉H₁₈ClNO₃Si
• Molecular Weight: 251.79 g/mol
• Exact Mass: 251.07
• IUPAC Name: (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane
• SMILES: CCO[SiH](OCC)C(CCl)CCN=C=O
• InChI: InChI=1S/C9H18ClNO3Si/c1-3-13-15(14-4-2)9(7-10)5-6-11-8-12/h9,15H,3-7H2,1-2H3
• InChIKey: NSZURLIIHJNBCE-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.79
LogP ≤ 5	1.61
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane?

The IUPAC name of (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane (CID 151254324) is (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane.

What is the SMILES notation for (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane?

The canonical SMILES for (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane is CCO[SiH](OCC)C(CCl)CCN=C=O.

What is the InChIKey of (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane?

The InChIKey is NSZURLIIHJNBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3Si/c1-3-13-15(14-4-2)9(7-10)5-6-11-8-12/h9,15H,3-7H2,1-2H3.

What are the key properties of (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane?

(1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane has a molecular weight of 251.79 g/mol, XLogP of 1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-chloro-4-isocyanatobutan-2-yl)-diethoxysilane is sourced from PubChem (CID 151254324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151254324 — identifiers, structure, computed properties (public domain)

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