1-isocyanatobutoxy(dimethyl)silane

C7H15NO2Si — CID 173012151

IUPAC1-isocyanatobutoxy(dimethyl)silane
SMILESCCCC(N=C=O)O[SiH](C)C
InChIInChI=1S/C7H15NO2Si/c1-4-5-7(8-6-9)10-11(2)3/h7,11H,4-5H2,1-3H3
InChIKeyPCELVVJTIFJCMT-UHFFFAOYSA-N
MW173.29 g/mol
LogP1.45
Rot. Bonds5

About 1-isocyanatobutoxy(dimethyl)silane

1-isocyanatobutoxy(dimethyl)silane (PubChem CID 173012151) has the molecular formula C7H15NO2Si and a molecular weight of 173.29 g/mol. Its IUPAC name is 1-isocyanatobutoxy(dimethyl)silane.

Molecular Properties

Compound Name1-isocyanatobutoxy(dimethyl)silane
PubChem CID173012151
Molecular FormulaC7H15NO2Si
Molecular Weight173.29 g/mol
Exact Mass173.09
IUPAC Name1-isocyanatobutoxy(dimethyl)silane
SMILESCCCC(N=C=O)O[SiH](C)C
InChIInChI=1S/C7H15NO2Si/c1-4-5-7(8-6-9)10-11(2)3/h7,11H,4-5H2,1-3H3
InChIKeyPCELVVJTIFJCMT-UHFFFAOYSA-N
XLogP1.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.29
LogP ≤ 51.45
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

4-isocyanatoheptane
CID 22102269
1-dimethylsilyloxybutan-1-amine
CID 173147624
1-ethoxy-1-isocyanatopentane
CID 155127899
1-isocyanatopropoxysilane
CID 173169842
1-isocyanato-1-propoxyheptane
CID 155127881
1-heptoxy-1-isocyanatoheptane
CID 175358668
3-(diisocyanatomethyl)hexane
CID 89311112
5-isocyanatononane
CID 153403979
1-isocyanatobutyl(pentan-3-yloxy)silane
CID 173007220
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
2-isocyanato-3-methylpentane
CID 63109842
4-isocyanato-2-methylhept-1-ene
CID 23105150

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatobutoxy(dimethyl)silane?
The IUPAC name of 1-isocyanatobutoxy(dimethyl)silane (CID 173012151) is 1-isocyanatobutoxy(dimethyl)silane.
What is the SMILES notation for 1-isocyanatobutoxy(dimethyl)silane?
The canonical SMILES for 1-isocyanatobutoxy(dimethyl)silane is CCCC(N=C=O)O[SiH](C)C.
What is the InChIKey of 1-isocyanatobutoxy(dimethyl)silane?
The InChIKey is PCELVVJTIFJCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2Si/c1-4-5-7(8-6-9)10-11(2)3/h7,11H,4-5H2,1-3H3.
What are the key properties of 1-isocyanatobutoxy(dimethyl)silane?
1-isocyanatobutoxy(dimethyl)silane has a molecular weight of 173.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatobutoxy(dimethyl)silane is sourced from PubChem (CID 173012151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).