[1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane

C12H16ClNOSi — CID 134997572

IUPAC[1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane
SMILES[C-]#[N+]C(C)(O[Si](C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNOSi/c1-12(14-2,15-16(3,4)5)10-7-6-8-11(13)9-10/h6-9H,1,3-5H3
InChIKeyDGYGAQQJMXIERL-UHFFFAOYSA-N
MW253.81 g/mol
LogP4.28
Rot. Bonds3

About [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane

[1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane (PubChem CID 134997572) has the molecular formula C12H16ClNOSi and a molecular weight of 253.81 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane
PubChem CID134997572
Molecular FormulaC12H16ClNOSi
Molecular Weight253.81 g/mol
Exact Mass253.07
IUPAC Name[1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane
SMILES[C-]#[N+]C(C)(O[Si](C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNOSi/c1-12(14-2,15-16(3,4)5)10-7-6-8-11(13)9-10/h6-9H,1,3-5H3
InChIKeyDGYGAQQJMXIERL-UHFFFAOYSA-N
XLogP4.28
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.81
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane?
The IUPAC name of [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane (CID 134997572) is [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane.
What is the SMILES notation for [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane?
The canonical SMILES for [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane is [C-]#[N+]C(C)(O[Si](C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane?
The InChIKey is DGYGAQQJMXIERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOSi/c1-12(14-2,15-16(3,4)5)10-7-6-8-11(13)9-10/h6-9H,1,3-5H3.
What are the key properties of [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane?
[1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane has a molecular weight of 253.81 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-isocyanoethoxy]-trimethylsilane is sourced from PubChem (CID 134997572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).