3-isocyanatopropylsilane

C4H9NOSi — CID 123203896

IUPAC3-isocyanatopropylsilane
SMILESO=C=NCCC[SiH3]
InChIInChI=1S/C4H9NOSi/c6-4-5-2-1-3-7/h1-3H2,7H3
InChIKeyKZTQCLVQCSXKHV-UHFFFAOYSA-N
MW115.21 g/mol
LogP-0.50
Rot. Bonds3

About 3-isocyanatopropylsilane

3-isocyanatopropylsilane (PubChem CID 123203896) has the molecular formula C4H9NOSi and a molecular weight of 115.21 g/mol. Its IUPAC name is 3-isocyanatopropylsilane.

Molecular Properties

Compound Name3-isocyanatopropylsilane
PubChem CID123203896
Molecular FormulaC4H9NOSi
Molecular Weight115.21 g/mol
Exact Mass115.05
IUPAC Name3-isocyanatopropylsilane
SMILESO=C=NCCC[SiH3]
InChIInChI=1S/C4H9NOSi/c6-4-5-2-1-3-7/h1-3H2,7H3
InChIKeyKZTQCLVQCSXKHV-UHFFFAOYSA-N
XLogP-0.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,3-diisocyanatopropane;isocyanic acid
CID 174386092
CID 16665748
CID 16665748
1,8-diisocyanatooct-4-ene
CID 123748780
1,2-diisocyanatoethane;hydrazine
CID 155127889
5-isocyanatopentoxysilane
CID 123538947
1-fluoro-6-isocyanatohexane
CID 83854345
9-isocyanatononan-1-ol
CID 87686288
1-chloro-7-isocyanatoheptane
CID 19019022
1-fluoro-14-isocyanatotetradecane
CID 171060665

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatopropylsilane?
The IUPAC name of 3-isocyanatopropylsilane (CID 123203896) is 3-isocyanatopropylsilane.
What is the SMILES notation for 3-isocyanatopropylsilane?
The canonical SMILES for 3-isocyanatopropylsilane is O=C=NCCC[SiH3].
What is the InChIKey of 3-isocyanatopropylsilane?
The InChIKey is KZTQCLVQCSXKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOSi/c6-4-5-2-1-3-7/h1-3H2,7H3.
What are the key properties of 3-isocyanatopropylsilane?
3-isocyanatopropylsilane has a molecular weight of 115.21 g/mol, XLogP of -0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopropylsilane is sourced from PubChem (CID 123203896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).