chloro-(3-isocyanato-1,1-dimethoxypropyl)silane

C6H12ClNO3Si — CID 159167935

IUPACchloro-(3-isocyanato-1,1-dimethoxypropyl)silane
SMILESCOC(CCN=C=O)(OC)[SiH2]Cl
InChIInChI=1S/C6H12ClNO3Si/c1-10-6(11-2,12-7)3-4-8-5-9/h3-4,12H2,1-2H3
InChIKeyKLHSVUIUHLHDJZ-UHFFFAOYSA-N
MW209.70 g/mol
LogP-0.02
Rot. Bonds6

About chloro-(3-isocyanato-1,1-dimethoxypropyl)silane

chloro-(3-isocyanato-1,1-dimethoxypropyl)silane (PubChem CID 159167935) has the molecular formula C6H12ClNO3Si and a molecular weight of 209.70 g/mol. Its IUPAC name is chloro-(3-isocyanato-1,1-dimethoxypropyl)silane.

Molecular Properties

Compound Namechloro-(3-isocyanato-1,1-dimethoxypropyl)silane
PubChem CID159167935
Molecular FormulaC6H12ClNO3Si
Molecular Weight209.70 g/mol
Exact Mass209.03
IUPAC Namechloro-(3-isocyanato-1,1-dimethoxypropyl)silane
SMILESCOC(CCN=C=O)(OC)[SiH2]Cl
InChIInChI=1S/C6H12ClNO3Si/c1-10-6(11-2,12-7)3-4-8-5-9/h3-4,12H2,1-2H3
InChIKeyKLHSVUIUHLHDJZ-UHFFFAOYSA-N
XLogP-0.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.70
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

CID 155665877
CID 155665877
3-fluoro-1-isocyanato-3-methylbutane
CID 84762303
1-isocyanato-2-methoxy-2,3,3-trimethylbutane
CID 105434796
3,3-difluoro-1-isocyanato-4,4-dimethylpentane
CID 84767290
3,3,4,4-tetrafluoro-1-isocyanatononane
CID 159006949
2-isocyanatoethoxy(dimethyl)silane
CID 123737598
1,2-diisocyanatoethane;hydrazine
CID 155127889
2-isocyanatoethyl-dimethoxy-methylsilane
CID 18949278
hydrazine;2-isocyanatoethyl(trimethoxy)silane
CID 91003499
1,6-diisocyanato-4-(isocyanatomethyl)-2,2,4-trimethylhexane
CID 150450832
2-isocyanatoethoxy(dimethoxy)silane
CID 173008486
3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-1,12-diisocyanato-3,10-bis(trifluoromethyl)dodecane
CID 87731254

Frequently Asked Questions

What is the IUPAC name of chloro-(3-isocyanato-1,1-dimethoxypropyl)silane?
The IUPAC name of chloro-(3-isocyanato-1,1-dimethoxypropyl)silane (CID 159167935) is chloro-(3-isocyanato-1,1-dimethoxypropyl)silane.
What is the SMILES notation for chloro-(3-isocyanato-1,1-dimethoxypropyl)silane?
The canonical SMILES for chloro-(3-isocyanato-1,1-dimethoxypropyl)silane is COC(CCN=C=O)(OC)[SiH2]Cl.
What is the InChIKey of chloro-(3-isocyanato-1,1-dimethoxypropyl)silane?
The InChIKey is KLHSVUIUHLHDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO3Si/c1-10-6(11-2,12-7)3-4-8-5-9/h3-4,12H2,1-2H3.
What are the key properties of chloro-(3-isocyanato-1,1-dimethoxypropyl)silane?
chloro-(3-isocyanato-1,1-dimethoxypropyl)silane has a molecular weight of 209.70 g/mol, XLogP of -0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(3-isocyanato-1,1-dimethoxypropyl)silane is sourced from PubChem (CID 159167935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).