ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate

C14H18ClNO2Si — CID 58688773

IUPACethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate
SMILESCCOC(=O)c1cc(C#C[Si](C)(C)C)c(N)cc1Cl
InChIInChI=1S/C14H18ClNO2Si/c1-5-18-14(17)11-8-10(6-7-19(2,3)4)13(16)9-12(11)15/h8-9H,5,16H2,1-4H3
InChIKeyIJBCKZVWFYMQOQ-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.33
Rot. Bonds2

About ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate

ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate (PubChem CID 58688773) has the molecular formula C14H18ClNO2Si and a molecular weight of 295.84 g/mol. Its IUPAC name is ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate
PubChem CID58688773
Molecular FormulaC14H18ClNO2Si
Molecular Weight295.84 g/mol
Exact Mass295.08
IUPAC Nameethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate
SMILESCCOC(=O)c1cc(C#C[Si](C)(C)C)c(N)cc1Cl
InChIInChI=1S/C14H18ClNO2Si/c1-5-18-14(17)11-8-10(6-7-19(2,3)4)13(16)9-12(11)15/h8-9H,5,16H2,1-4H3
InChIKeyIJBCKZVWFYMQOQ-UHFFFAOYSA-N
XLogP3.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate
CID 90219733
4-ethoxycarbonyl-5-(2-trimethylsilylethynyl)pyridine-2-carboxylic acid
CID 68824594
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile
CID 86222791
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2,6-bis(2-trimethylsilylethynyl)pyridine-4-carboxylate
CID 155292927
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
ethyl N-[4-methyl-2-(2-trimethylsilylethynyl)phenyl]carbamate
CID 58475259
ethyl 2,4-dichloro-5-(1,2,4-triazol-4-yl)benzoate
CID 56737256

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate?
The IUPAC name of ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate (CID 58688773) is ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate.
What is the SMILES notation for ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate?
The canonical SMILES for ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate is CCOC(=O)c1cc(C#C[Si](C)(C)C)c(N)cc1Cl.
What is the InChIKey of ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate?
The InChIKey is IJBCKZVWFYMQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2Si/c1-5-18-14(17)11-8-10(6-7-19(2,3)4)13(16)9-12(11)15/h8-9H,5,16H2,1-4H3.
What are the key properties of ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate?
ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate has a molecular weight of 295.84 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 58688773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).