methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate

C14H16N2O2Si — CID 90355976

IUPACmethyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(N)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C14H16N2O2Si/c1-18-14(17)11-7-10(5-6-19(2,3)4)13(16)12(8-11)9-15/h7-8H,16H2,1-4H3
InChIKeyVCSOCDYYPOIDSS-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.16
Rot. Bonds1

About methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate

methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate (PubChem CID 90355976) has the molecular formula C14H16N2O2Si and a molecular weight of 272.38 g/mol. Its IUPAC name is methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate
PubChem CID90355976
Molecular FormulaC14H16N2O2Si
Molecular Weight272.38 g/mol
Exact Mass272.10
IUPAC Namemethyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(N)c(C#C[Si](C)(C)C)c1
InChIInChI=1S/C14H16N2O2Si/c1-18-14(17)11-7-10(5-6-19(2,3)4)13(16)12(8-11)9-15/h7-8H,16H2,1-4H3
InChIKeyVCSOCDYYPOIDSS-UHFFFAOYSA-N
XLogP2.16
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-amino-5-cyano-4-methylbenzoate
CID 162342400
methyl 4-amino-2-methoxy-5-(2-trimethylsilylethynyl)benzoate
CID 141367540
methyl 8-cyano-3-methylquinoline-6-carboxylate
CID 15965451
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
methyl 2-amino-3-cyano-5-hydroxy-6-methylbenzoate
CID 71715800
methyl 5-amino-4-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 130103660
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-hydroxy-2-methyl-5-(2-trimethylsilylethynyl)benzoate
CID 154006056
methyl 5-cyano-6-iodopyridine-3-carboxylate
CID 164905377
ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate
CID 164905739
methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097018

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate?
The IUPAC name of methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate (CID 90355976) is methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate?
The canonical SMILES for methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate is COC(=O)c1cc(C#N)c(N)c(C#C[Si](C)(C)C)c1.
What is the InChIKey of methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate?
The InChIKey is VCSOCDYYPOIDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2Si/c1-18-14(17)11-7-10(5-6-19(2,3)4)13(16)12(8-11)9-15/h7-8H,16H2,1-4H3.
What are the key properties of methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate?
methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate has a molecular weight of 272.38 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 90355976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).