1-isocyanatopropoxysilane

C4H9NO2Si — CID 173169842

IUPAC1-isocyanatopropoxysilane
SMILESCCC(N=C=O)O[SiH3]
InChIInChI=1S/C4H9NO2Si/c1-2-4(7-8)5-3-6/h4H,2H2,1,8H3
InChIKeyLFJZUZYCORZZDL-UHFFFAOYSA-N
MW131.21 g/mol
LogP-0.64
Rot. Bonds3

About 1-isocyanatopropoxysilane

1-isocyanatopropoxysilane (PubChem CID 173169842) has the molecular formula C4H9NO2Si and a molecular weight of 131.21 g/mol. Its IUPAC name is 1-isocyanatopropoxysilane.

Molecular Properties

Compound Name1-isocyanatopropoxysilane
PubChem CID173169842
Molecular FormulaC4H9NO2Si
Molecular Weight131.21 g/mol
Exact Mass131.04
IUPAC Name1-isocyanatopropoxysilane
SMILESCCC(N=C=O)O[SiH3]
InChIInChI=1S/C4H9NO2Si/c1-2-4(7-8)5-3-6/h4H,2H2,1,8H3
InChIKeyLFJZUZYCORZZDL-UHFFFAOYSA-N
XLogP-0.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
2-isocyanato-3-methylpentane
CID 63109842
1-isocyanatobutoxy(dimethyl)silane
CID 173012151
1-ethoxy-1-isocyanatopentane
CID 155127899
(3-isocyanato-1,1,3-trimethoxypropyl)silane
CID 160733039
2-isocyanatobutanenitrile
CID 82885610
3,7-diisocyanatononane
CID 146172232
1,3-diisocyanato-2-methylpentane
CID 89195944
1-heptoxy-1-isocyanatoheptane
CID 175358668
1-isocyanato-1-propoxyheptane
CID 155127881
3-isocyanatopent-1-ene
CID 168869784
4-isocyanatoheptane
CID 22102269

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatopropoxysilane?
The IUPAC name of 1-isocyanatopropoxysilane (CID 173169842) is 1-isocyanatopropoxysilane.
What is the SMILES notation for 1-isocyanatopropoxysilane?
The canonical SMILES for 1-isocyanatopropoxysilane is CCC(N=C=O)O[SiH3].
What is the InChIKey of 1-isocyanatopropoxysilane?
The InChIKey is LFJZUZYCORZZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2Si/c1-2-4(7-8)5-3-6/h4H,2H2,1,8H3.
What are the key properties of 1-isocyanatopropoxysilane?
1-isocyanatopropoxysilane has a molecular weight of 131.21 g/mol, XLogP of -0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatopropoxysilane is sourced from PubChem (CID 173169842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).