acetonitrile;triethoxy(3-isocyanatopropyl)silane

C12H24N2O4Si — CID 158725312

IUPACacetonitrile;triethoxy(3-isocyanatopropyl)silane
SMILESCC#N.CCO[Si](CCCN=C=O)(OCC)OCC
InChIInChI=1S/C10H21NO4Si.C2H3N/c1-4-13-16(14-5-2,15-6-3)9-7-8-11-10-12;1-2-3/h4-9H2,1-3H3;1H3
InChIKeyIKKRYGBOXBFTKY-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.29
Rot. Bonds10

About acetonitrile;triethoxy(3-isocyanatopropyl)silane

acetonitrile;triethoxy(3-isocyanatopropyl)silane (PubChem CID 158725312) has the molecular formula C12H24N2O4Si and a molecular weight of 288.42 g/mol. Its IUPAC name is acetonitrile;triethoxy(3-isocyanatopropyl)silane.

Molecular Properties

Compound Nameacetonitrile;triethoxy(3-isocyanatopropyl)silane
PubChem CID158725312
Molecular FormulaC12H24N2O4Si
Molecular Weight288.42 g/mol
Exact Mass288.15
IUPAC Nameacetonitrile;triethoxy(3-isocyanatopropyl)silane
SMILESCC#N.CCO[Si](CCCN=C=O)(OCC)OCC
InChIInChI=1S/C10H21NO4Si.C2H3N/c1-4-13-16(14-5-2,15-6-3)9-7-8-11-10-12;1-2-3/h4-9H2,1-3H3;1H3
InChIKeyIKKRYGBOXBFTKY-UHFFFAOYSA-N
XLogP2.29
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

triethoxy(38-isocyanatooctatriacontyl)silane
CID 87685744
triethoxy(30-isocyanatotriacontyl)silane
CID 87683947
triethoxy(33-isocyanatotritriacontyl)silane
CID 87684827
[diethoxy(3-isocyanatopropyl)silyl] triethyl silicate
CID 87101175
N,N'-bis(3-triethoxysilylpropyl)methanediimine
CID 11339909
ethoxy-(2-isocyanatoethyl)-dimethoxysilane
CID 87149340
triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline
CID 159457965
3-[diethoxy(2-isocyanatoethyl)silyl]propan-1-amine
CID 18620385
16-isocyanatohexadecyl(trimethoxy)silane
CID 87683661
17-isocyanatoheptadecyl(trimethoxy)silane
CID 87683791
ethoxy-diethyl-(2-isocyanatoethyl)silane
CID 151283150
3-chloropropyl(triethoxy)silane;isocyanatosilane
CID 175325315

Frequently Asked Questions

What is the IUPAC name of acetonitrile;triethoxy(3-isocyanatopropyl)silane?
The IUPAC name of acetonitrile;triethoxy(3-isocyanatopropyl)silane (CID 158725312) is acetonitrile;triethoxy(3-isocyanatopropyl)silane.
What is the SMILES notation for acetonitrile;triethoxy(3-isocyanatopropyl)silane?
The canonical SMILES for acetonitrile;triethoxy(3-isocyanatopropyl)silane is CC#N.CCO[Si](CCCN=C=O)(OCC)OCC.
What is the InChIKey of acetonitrile;triethoxy(3-isocyanatopropyl)silane?
The InChIKey is IKKRYGBOXBFTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4Si.C2H3N/c1-4-13-16(14-5-2,15-6-3)9-7-8-11-10-12;1-2-3/h4-9H2,1-3H3;1H3.
What are the key properties of acetonitrile;triethoxy(3-isocyanatopropyl)silane?
acetonitrile;triethoxy(3-isocyanatopropyl)silane has a molecular weight of 288.42 g/mol, XLogP of 2.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;triethoxy(3-isocyanatopropyl)silane is sourced from PubChem (CID 158725312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).