isocyanatomethyl-phenyl-di(propan-2-yloxy)silane

C14H21NO3Si — CID 142701813

IUPACisocyanatomethyl-phenyl-di(propan-2-yloxy)silane
SMILESCC(C)O[Si](CN=C=O)(OC(C)C)c1ccccc1
InChIInChI=1S/C14H21NO3Si/c1-12(2)17-19(11-15-10-16,18-13(3)4)14-8-6-5-7-9-14/h5-9,12-13H,11H2,1-4H3
InChIKeyZKWIYVXQSXKKDD-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.06
Rot. Bonds7

About isocyanatomethyl-phenyl-di(propan-2-yloxy)silane

isocyanatomethyl-phenyl-di(propan-2-yloxy)silane (PubChem CID 142701813) has the molecular formula C14H21NO3Si and a molecular weight of 279.41 g/mol. Its IUPAC name is isocyanatomethyl-phenyl-di(propan-2-yloxy)silane.

Molecular Properties

Compound Nameisocyanatomethyl-phenyl-di(propan-2-yloxy)silane
PubChem CID142701813
Molecular FormulaC14H21NO3Si
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nameisocyanatomethyl-phenyl-di(propan-2-yloxy)silane
SMILESCC(C)O[Si](CN=C=O)(OC(C)C)c1ccccc1
InChIInChI=1S/C14H21NO3Si/c1-12(2)17-19(11-15-10-16,18-13(3)4)14-8-6-5-7-9-14/h5-9,12-13H,11H2,1-4H3
InChIKeyZKWIYVXQSXKKDD-UHFFFAOYSA-N
XLogP2.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of isocyanatomethyl-phenyl-di(propan-2-yloxy)silane?
The IUPAC name of isocyanatomethyl-phenyl-di(propan-2-yloxy)silane (CID 142701813) is isocyanatomethyl-phenyl-di(propan-2-yloxy)silane.
What is the SMILES notation for isocyanatomethyl-phenyl-di(propan-2-yloxy)silane?
The canonical SMILES for isocyanatomethyl-phenyl-di(propan-2-yloxy)silane is CC(C)O[Si](CN=C=O)(OC(C)C)c1ccccc1.
What is the InChIKey of isocyanatomethyl-phenyl-di(propan-2-yloxy)silane?
The InChIKey is ZKWIYVXQSXKKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3Si/c1-12(2)17-19(11-15-10-16,18-13(3)4)14-8-6-5-7-9-14/h5-9,12-13H,11H2,1-4H3.
What are the key properties of isocyanatomethyl-phenyl-di(propan-2-yloxy)silane?
isocyanatomethyl-phenyl-di(propan-2-yloxy)silane has a molecular weight of 279.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethyl-phenyl-di(propan-2-yloxy)silane is sourced from PubChem (CID 142701813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).