(4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane

C12H15NO2Si — CID 154102172

IUPAC(4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane
SMILESCC(C)=C[SiH2]COc1ccc(N=C=O)cc1
InChIInChI=1S/C12H15NO2Si/c1-10(2)7-16-9-15-12-5-3-11(4-6-12)13-8-14/h3-7H,9,16H2,1-2H3
InChIKeyXAJRUZLDFOISQO-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.08
Rot. Bonds5

About (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane

(4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane (PubChem CID 154102172) has the molecular formula C12H15NO2Si and a molecular weight of 233.34 g/mol. Its IUPAC name is (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane.

Molecular Properties

Compound Name(4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane
PubChem CID154102172
Molecular FormulaC12H15NO2Si
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name(4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane
SMILESCC(C)=C[SiH2]COc1ccc(N=C=O)cc1
InChIInChI=1S/C12H15NO2Si/c1-10(2)7-16-9-15-12-5-3-11(4-6-12)13-8-14/h3-7H,9,16H2,1-2H3
InChIKeyXAJRUZLDFOISQO-UHFFFAOYSA-N
XLogP2.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane?
The IUPAC name of (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane (CID 154102172) is (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane.
What is the SMILES notation for (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane?
The canonical SMILES for (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane is CC(C)=C[SiH2]COc1ccc(N=C=O)cc1.
What is the InChIKey of (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane?
The InChIKey is XAJRUZLDFOISQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2Si/c1-10(2)7-16-9-15-12-5-3-11(4-6-12)13-8-14/h3-7H,9,16H2,1-2H3.
What are the key properties of (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane?
(4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane has a molecular weight of 233.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanatophenoxy)methyl-(2-methylprop-1-enyl)silane is sourced from PubChem (CID 154102172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).