tert-butyl 3,5-dibromo-4-methylbenzoate

C12H14Br2O2 — CID 118703544

IUPACtert-butyl 3,5-dibromo-4-methylbenzoate
SMILESCc1c(Br)cc(C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C12H14Br2O2/c1-7-9(13)5-8(6-10(7)14)11(15)16-12(2,3)4/h5-6H,1-4H3
InChIKeyTVKWOXSKRKIDCE-UHFFFAOYSA-N
MW350.05 g/mol
LogP4.48
Rot. Bonds1

About tert-butyl 3,5-dibromo-4-methylbenzoate

tert-butyl 3,5-dibromo-4-methylbenzoate (PubChem CID 118703544) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is tert-butyl 3,5-dibromo-4-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 3,5-dibromo-4-methylbenzoate
PubChem CID118703544
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Nametert-butyl 3,5-dibromo-4-methylbenzoate
SMILESCc1c(Br)cc(C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C12H14Br2O2/c1-7-9(13)5-8(6-10(7)14)11(15)16-12(2,3)4/h5-6H,1-4H3
InChIKeyTVKWOXSKRKIDCE-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65382650
tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate
CID 155586673
tert-butyl 5-bromo-4-methylpyridine-2-carboxylate
CID 131612137
tert-butyl 2-methoxy-6-methylpyridine-4-carboxylate
CID 133059070
ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
CID 156782655
tert-butyl 5-bromothiophene-3-carboxylate
CID 79496398
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dibromo-4-methylbenzoate?
The IUPAC name of tert-butyl 3,5-dibromo-4-methylbenzoate (CID 118703544) is tert-butyl 3,5-dibromo-4-methylbenzoate.
What is the SMILES notation for tert-butyl 3,5-dibromo-4-methylbenzoate?
The canonical SMILES for tert-butyl 3,5-dibromo-4-methylbenzoate is Cc1c(Br)cc(C(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl 3,5-dibromo-4-methylbenzoate?
The InChIKey is TVKWOXSKRKIDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-7-9(13)5-8(6-10(7)14)11(15)16-12(2,3)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 3,5-dibromo-4-methylbenzoate?
tert-butyl 3,5-dibromo-4-methylbenzoate has a molecular weight of 350.05 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dibromo-4-methylbenzoate is sourced from PubChem (CID 118703544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).