2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one

C16H23NOSi — CID 102327175

IUPAC2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one
SMILESCCN(CC)c1ccc(C#C[Si](C)(C)C)ccc1=O
InChIInChI=1S/C16H23NOSi/c1-6-17(7-2)15-10-8-14(9-11-16(15)18)12-13-19(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyZQFNCZMFQYPCNW-UHFFFAOYSA-N
MW273.45 g/mol
LogP3.12
Rot. Bonds3

About 2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one

2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 102327175) has the molecular formula C16H23NOSi and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one
PubChem CID102327175
Molecular FormulaC16H23NOSi
Molecular Weight273.45 g/mol
Exact Mass273.15
IUPAC Name2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one
SMILESCCN(CC)c1ccc(C#C[Si](C)(C)C)ccc1=O
InChIInChI=1S/C16H23NOSi/c1-6-17(7-2)15-10-8-14(9-11-16(15)18)12-13-19(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyZQFNCZMFQYPCNW-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
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-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one (CID 102327175) is 2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one is CCN(CC)c1ccc(C#C[Si](C)(C)C)ccc1=O.
What is the InChIKey of 2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is ZQFNCZMFQYPCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOSi/c1-6-17(7-2)15-10-8-14(9-11-16(15)18)12-13-19(3,4)5/h8-11H,6-7H2,1-5H3.
What are the key properties of 2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one?
2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 273.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-(2-trimethylsilylethynyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102327175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).