tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate

C12H12BrClO3 — CID 171825444

IUPACtert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H12BrClO3/c1-12(2,3)17-11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6H,1-3H3
InChIKeyAREJQDPBMQDUJS-UHFFFAOYSA-N
MW319.58 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate

tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate (PubChem CID 171825444) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate
PubChem CID171825444
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Nametert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C12H12BrClO3/c1-12(2,3)17-11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6H,1-3H3
InChIKeyAREJQDPBMQDUJS-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
tert-butyl 2-[(5-bromo-2-chlorophenyl)methylamino]acetate
CID 113357709
tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 102421540
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210
4-bromo-1-chloro-2-[(2-methylpropan-2-yl)oxy]benzene
CID 162775406
potassium 5-bromo-2-chlorobenzoate
CID 23680159
sodium 5-bromo-2-chlorobenzoate
CID 138319500
tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
CID 115141643
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2120151
N-(2-amino-2-methylpropyl)-5-bromo-2-chlorobenzamide;hydrochloride
CID 119629541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate (CID 171825444) is tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate is CC(C)(C)OC(=O)C(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate?
The InChIKey is AREJQDPBMQDUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-12(2,3)17-11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate?
tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate has a molecular weight of 319.58 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate is sourced from PubChem (CID 171825444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).