1-isocyanatobutyl(pentan-3-yloxy)silane

C10H21NO2Si — CID 173007220

IUPAC1-isocyanatobutyl(pentan-3-yloxy)silane
SMILESCCCC(N=C=O)[SiH2]OC(CC)CC
InChIInChI=1S/C10H21NO2Si/c1-4-7-10(11-8-12)14-13-9(5-2)6-3/h9-10H,4-7,14H2,1-3H3
InChIKeyFISMAOSKSKXKDK-UHFFFAOYSA-N
MW215.37 g/mol
LogP1.74
Rot. Bonds8

About 1-isocyanatobutyl(pentan-3-yloxy)silane

1-isocyanatobutyl(pentan-3-yloxy)silane (PubChem CID 173007220) has the molecular formula C10H21NO2Si and a molecular weight of 215.37 g/mol. Its IUPAC name is 1-isocyanatobutyl(pentan-3-yloxy)silane.

Molecular Properties

Compound Name1-isocyanatobutyl(pentan-3-yloxy)silane
PubChem CID173007220
Molecular FormulaC10H21NO2Si
Molecular Weight215.37 g/mol
Exact Mass215.13
IUPAC Name1-isocyanatobutyl(pentan-3-yloxy)silane
SMILESCCCC(N=C=O)[SiH2]OC(CC)CC
InChIInChI=1S/C10H21NO2Si/c1-4-7-10(11-8-12)14-13-9(5-2)6-3/h9-10H,4-7,14H2,1-3H3
InChIKeyFISMAOSKSKXKDK-UHFFFAOYSA-N
XLogP1.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 51.74
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'}

Analyze 1-isocyanatobutyl(pentan-3-yloxy)silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-isocyanatopentyl(methoxy)silane
CID 173053707
4-isocyanatoheptane
CID 22102269
3-(diisocyanatomethyl)hexane
CID 89311112
1-isocyanatobutoxy(dimethyl)silane
CID 173012151
2-isocyanato-3-methylpentane
CID 63109842
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
3,4-difluoro-1-isocyanatohexane
CID 151804401
5-isocyanatononane
CID 153403979
3,7-diisocyanatononane
CID 146172232
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
3-ethyl-1,5-diisocyanatopentane
CID 18990756
disilanyl(3-isocyanatopentyl)silane
CID 151401742

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatobutyl(pentan-3-yloxy)silane?
The IUPAC name of 1-isocyanatobutyl(pentan-3-yloxy)silane (CID 173007220) is 1-isocyanatobutyl(pentan-3-yloxy)silane.
What is the SMILES notation for 1-isocyanatobutyl(pentan-3-yloxy)silane?
The canonical SMILES for 1-isocyanatobutyl(pentan-3-yloxy)silane is CCCC(N=C=O)[SiH2]OC(CC)CC.
What is the InChIKey of 1-isocyanatobutyl(pentan-3-yloxy)silane?
The InChIKey is FISMAOSKSKXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2Si/c1-4-7-10(11-8-12)14-13-9(5-2)6-3/h9-10H,4-7,14H2,1-3H3.
What are the key properties of 1-isocyanatobutyl(pentan-3-yloxy)silane?
1-isocyanatobutyl(pentan-3-yloxy)silane has a molecular weight of 215.37 g/mol, XLogP of 1.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatobutyl(pentan-3-yloxy)silane is sourced from PubChem (CID 173007220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).