trimethylsilyl 4-isocyanatobenzoate

C11H13NO3Si — CID 637657

IUPACtrimethylsilyl 4-isocyanatobenzoate
SMILESC[Si](C)(C)OC(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C11H13NO3Si/c1-16(2,3)15-11(14)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
InChIKeyIBKZWJVDAXHXDJ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.65
Rot. Bonds3

About trimethylsilyl 4-isocyanatobenzoate

trimethylsilyl 4-isocyanatobenzoate (PubChem CID 637657) has the molecular formula C11H13NO3Si and a molecular weight of 235.31 g/mol. Its IUPAC name is trimethylsilyl 4-isocyanatobenzoate.

Molecular Properties

Compound Nametrimethylsilyl 4-isocyanatobenzoate
PubChem CID637657
Molecular FormulaC11H13NO3Si
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nametrimethylsilyl 4-isocyanatobenzoate
SMILESC[Si](C)(C)OC(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C11H13NO3Si/c1-16(2,3)15-11(14)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
InChIKeyIBKZWJVDAXHXDJ-UHFFFAOYSA-N
XLogP2.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.65
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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Related Compounds

pentyl 4-isocyanatobenzoate
CID 169354455
methyl 2-(4-isocyanatophenyl)prop-2-enoate
CID 20727525
trimethylsilyl 4-[acetyl(trimethylsilyl)amino]benzoate
CID 91709660
(Z)-1,2-bis(4-isocyanatophenyl)prop-1-en-1-amine
CID 171405975
4-isocyanato-N-methyl-N-phenylbenzamide
CID 169355028
(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone
CID 169352842
bis(trimethylsilyl) 5-methylbenzene-1,3-dicarboxylate
CID 91741915
4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one
CID 144556791
methyl 3-isocyanatobenzoate
CID 2733366
ethyl acetate;1-isocyanato-4-methylbenzene
CID 174864035
bis(trimethylsilyl) furan-2,5-dicarboxylate
CID 521626
2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine
CID 165345791

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 4-isocyanatobenzoate?
The IUPAC name of trimethylsilyl 4-isocyanatobenzoate (CID 637657) is trimethylsilyl 4-isocyanatobenzoate.
What is the SMILES notation for trimethylsilyl 4-isocyanatobenzoate?
The canonical SMILES for trimethylsilyl 4-isocyanatobenzoate is C[Si](C)(C)OC(=O)c1ccc(N=C=O)cc1.
What is the InChIKey of trimethylsilyl 4-isocyanatobenzoate?
The InChIKey is IBKZWJVDAXHXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3Si/c1-16(2,3)15-11(14)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3.
What are the key properties of trimethylsilyl 4-isocyanatobenzoate?
trimethylsilyl 4-isocyanatobenzoate has a molecular weight of 235.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 4-isocyanatobenzoate is sourced from PubChem (CID 637657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).