tert-butyl 2-(3-bromo-4-formylphenyl)acetate

C13H15BrO3 — CID 159968952

IUPACtert-butyl 2-(3-bromo-4-formylphenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C=O)c(Br)c1
InChIInChI=1S/C13H15BrO3/c1-13(2,3)17-12(16)7-9-4-5-10(8-15)11(14)6-9/h4-6,8H,7H2,1-3H3
InChIKeyMKLZEIUFYOPFQO-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 2-(3-bromo-4-formylphenyl)acetate

tert-butyl 2-(3-bromo-4-formylphenyl)acetate (PubChem CID 159968952) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-4-formylphenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-4-formylphenyl)acetate
PubChem CID159968952
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nametert-butyl 2-(3-bromo-4-formylphenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C=O)c(Br)c1
InChIInChI=1S/C13H15BrO3/c1-13(2,3)17-12(16)7-9-4-5-10(8-15)11(14)6-9/h4-6,8H,7H2,1-3H3
InChIKeyMKLZEIUFYOPFQO-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-4-formylphenyl)acetate?
The IUPAC name of tert-butyl 2-(3-bromo-4-formylphenyl)acetate (CID 159968952) is tert-butyl 2-(3-bromo-4-formylphenyl)acetate.
What is the SMILES notation for tert-butyl 2-(3-bromo-4-formylphenyl)acetate?
The canonical SMILES for tert-butyl 2-(3-bromo-4-formylphenyl)acetate is CC(C)(C)OC(=O)Cc1ccc(C=O)c(Br)c1.
What is the InChIKey of tert-butyl 2-(3-bromo-4-formylphenyl)acetate?
The InChIKey is MKLZEIUFYOPFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-13(2,3)17-12(16)7-9-4-5-10(8-15)11(14)6-9/h4-6,8H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromo-4-formylphenyl)acetate?
tert-butyl 2-(3-bromo-4-formylphenyl)acetate has a molecular weight of 299.16 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-4-formylphenyl)acetate is sourced from PubChem (CID 159968952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).