4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile

C12H13ClN2Si — CID 86222791

IUPAC4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile
SMILESC[Si](C)(C)C#Cc1cc(C#N)c(Cl)cc1N
InChIInChI=1S/C12H13ClN2Si/c1-16(2,3)5-4-9-6-10(8-14)11(13)7-12(9)15/h6-7H,15H2,1-3H3
InChIKeyLOYKVOMSCYQBQF-UHFFFAOYSA-N
MW248.79 g/mol
LogP3.02
Rot. Bonds

About 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile

4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile (PubChem CID 86222791) has the molecular formula C12H13ClN2Si and a molecular weight of 248.79 g/mol. Its IUPAC name is 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile
PubChem CID86222791
Molecular FormulaC12H13ClN2Si
Molecular Weight248.79 g/mol
Exact Mass248.05
IUPAC Name4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile
SMILESC[Si](C)(C)C#Cc1cc(C#N)c(Cl)cc1N
InChIInChI=1S/C12H13ClN2Si/c1-16(2,3)5-4-9-6-10(8-14)11(13)7-12(9)15/h6-7H,15H2,1-3H3
InChIKeyLOYKVOMSCYQBQF-UHFFFAOYSA-N
XLogP3.02
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.79
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile?
The IUPAC name of 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile (CID 86222791) is 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile.
What is the SMILES notation for 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile?
The canonical SMILES for 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile is C[Si](C)(C)C#Cc1cc(C#N)c(Cl)cc1N.
What is the InChIKey of 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile?
The InChIKey is LOYKVOMSCYQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2Si/c1-16(2,3)5-4-9-6-10(8-14)11(13)7-12(9)15/h6-7H,15H2,1-3H3.
What are the key properties of 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile?
4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile has a molecular weight of 248.79 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile is sourced from PubChem (CID 86222791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).