2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one

C15H19NO2Si — CID 10636006

IUPAC2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one
SMILESCC1(C)NC(=O)c2cc(C#C[Si](C)(C)C)ccc2O1
InChIInChI=1S/C15H19NO2Si/c1-15(2)16-14(17)12-10-11(6-7-13(12)18-15)8-9-19(3,4)5/h6-7,10H,1-5H3,(H,16,17)
InChIKeyWAPMWLKWYAPGDD-UHFFFAOYSA-N
MW273.41 g/mol
LogP2.77
Rot. Bonds

About 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one

2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one (PubChem CID 10636006) has the molecular formula C15H19NO2Si and a molecular weight of 273.41 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one
PubChem CID10636006
Molecular FormulaC15H19NO2Si
Molecular Weight273.41 g/mol
Exact Mass273.12
IUPAC Name2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one
SMILESCC1(C)NC(=O)c2cc(C#C[Si](C)(C)C)ccc2O1
InChIInChI=1S/C15H19NO2Si/c1-15(2)16-14(17)12-10-11(6-7-13(12)18-15)8-9-19(3,4)5/h6-7,10H,1-5H3,(H,16,17)
InChIKeyWAPMWLKWYAPGDD-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one?
The IUPAC name of 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one (CID 10636006) is 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one is CC1(C)NC(=O)c2cc(C#C[Si](C)(C)C)ccc2O1.
What is the InChIKey of 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one?
The InChIKey is WAPMWLKWYAPGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2Si/c1-15(2)16-14(17)12-10-11(6-7-13(12)18-15)8-9-19(3,4)5/h6-7,10H,1-5H3,(H,16,17).
What are the key properties of 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one?
2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one has a molecular weight of 273.41 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-trimethylsilylethynyl)-3H-1,3-benzoxazin-4-one is sourced from PubChem (CID 10636006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).