isocyanato-(2-isocyanatobutoxy)-dimethoxysilane

C8H14N2O5Si — CID 140659845

IUPACisocyanato-(2-isocyanatobutoxy)-dimethoxysilane
SMILESCCC(CO[Si](N=C=O)(OC)OC)N=C=O
InChIInChI=1S/C8H14N2O5Si/c1-4-8(9-6-11)5-15-16(13-2,14-3)10-7-12/h8H,4-5H2,1-3H3
InChIKeyZMQNSMZEHWUADL-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.18
Rot. Bonds8

About isocyanato-(2-isocyanatobutoxy)-dimethoxysilane

isocyanato-(2-isocyanatobutoxy)-dimethoxysilane (PubChem CID 140659845) has the molecular formula C8H14N2O5Si and a molecular weight of 246.29 g/mol. Its IUPAC name is isocyanato-(2-isocyanatobutoxy)-dimethoxysilane.

Molecular Properties

Compound Nameisocyanato-(2-isocyanatobutoxy)-dimethoxysilane
PubChem CID140659845
Molecular FormulaC8H14N2O5Si
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Nameisocyanato-(2-isocyanatobutoxy)-dimethoxysilane
SMILESCCC(CO[Si](N=C=O)(OC)OC)N=C=O
InChIInChI=1S/C8H14N2O5Si/c1-4-8(9-6-11)5-15-16(13-2,14-3)10-7-12/h8H,4-5H2,1-3H3
InChIKeyZMQNSMZEHWUADL-UHFFFAOYSA-N
XLogP0.18
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-ethenoxy-2-isocyanatobutane
CID 19010669
3,7-diisocyanatononane
CID 146172232
4-isocyanatoheptane
CID 22102269
4-isocyanatohexanoic acid
CID 87061372
ethoxy(triisocyanato)silane
CID 15267710
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
2-isocyanato-3-methylpentane
CID 63109842
1-isocyanatoethyl(trimethoxy)silane
CID 22238674
5-isocyanatononane
CID 153403979
disilanyl(3-isocyanatopentyl)silane
CID 151401742
(1-isocyanato-2-methoxyethyl)-dimethoxysilane
CID 154167733
1-isocyanatopropoxysilane
CID 173169842

Frequently Asked Questions

What is the IUPAC name of isocyanato-(2-isocyanatobutoxy)-dimethoxysilane?
The IUPAC name of isocyanato-(2-isocyanatobutoxy)-dimethoxysilane (CID 140659845) is isocyanato-(2-isocyanatobutoxy)-dimethoxysilane.
What is the SMILES notation for isocyanato-(2-isocyanatobutoxy)-dimethoxysilane?
The canonical SMILES for isocyanato-(2-isocyanatobutoxy)-dimethoxysilane is CCC(CO[Si](N=C=O)(OC)OC)N=C=O.
What is the InChIKey of isocyanato-(2-isocyanatobutoxy)-dimethoxysilane?
The InChIKey is ZMQNSMZEHWUADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5Si/c1-4-8(9-6-11)5-15-16(13-2,14-3)10-7-12/h8H,4-5H2,1-3H3.
What are the key properties of isocyanato-(2-isocyanatobutoxy)-dimethoxysilane?
isocyanato-(2-isocyanatobutoxy)-dimethoxysilane has a molecular weight of 246.29 g/mol, XLogP of 0.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanato-(2-isocyanatobutoxy)-dimethoxysilane is sourced from PubChem (CID 140659845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).