4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid

C13H15BrO2Si — CID 170902022

IUPAC4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid
SMILESCc1cc(Br)c(C#C[Si](C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H15BrO2Si/c1-9-7-12(14)10(5-6-17(2,3)4)8-11(9)13(15)16/h7-8H,1-4H3,(H,15,16)
InChIKeyNYNNCGOQLHATOF-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.68
Rot. Bonds1

About 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid

4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid (PubChem CID 170902022) has the molecular formula C13H15BrO2Si and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid
PubChem CID170902022
Molecular FormulaC13H15BrO2Si
Molecular Weight311.25 g/mol
Exact Mass310.00
IUPAC Name4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid
SMILESCc1cc(Br)c(C#C[Si](C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H15BrO2Si/c1-9-7-12(14)10(5-6-17(2,3)4)8-11(9)13(15)16/h7-8H,1-4H3,(H,15,16)
InChIKeyNYNNCGOQLHATOF-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
CID 162313209
CID 162313209
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017
4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid
CID 169359584
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
2-(4-bromo-2,5-dimethylphenyl)ethynyl-tri(propan-2-yl)silane
CID 102431450
5,6-dimethyl-3-(2-trimethylsilylethynyl)pyridin-2-amine
CID 59747902
5-bromo-2,6-dimethylpyridine-3-carboxylic acid
CID 130636897
ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate
CID 58688773

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid?
The IUPAC name of 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid (CID 170902022) is 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid?
The canonical SMILES for 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid is Cc1cc(Br)c(C#C[Si](C)(C)C)cc1C(=O)O.
What is the InChIKey of 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid?
The InChIKey is NYNNCGOQLHATOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2Si/c1-9-7-12(14)10(5-6-17(2,3)4)8-11(9)13(15)16/h7-8H,1-4H3,(H,15,16).
What are the key properties of 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid?
4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid has a molecular weight of 311.25 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid is sourced from PubChem (CID 170902022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).