tert-butyl 2-bromobenzoate

C11H13BrO2 — CID 3804415

IUPACtert-butyl 2-bromobenzoate
SMILESCC(C)(C)OC(=O)c1ccccc1Br
InChIInChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
InChIKeyZELNHJFYEDOWLF-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.40
Rot. Bonds1

About tert-butyl 2-bromobenzoate

tert-butyl 2-bromobenzoate (PubChem CID 3804415) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is tert-butyl 2-bromobenzoate.

Molecular Properties

Compound Nametert-butyl 2-bromobenzoate
PubChem CID3804415
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Nametert-butyl 2-bromobenzoate
SMILESCC(C)(C)OC(=O)c1ccccc1Br
InChIInChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
InChIKeyZELNHJFYEDOWLF-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromobenzoate?
The IUPAC name of tert-butyl 2-bromobenzoate (CID 3804415) is tert-butyl 2-bromobenzoate.
What is the SMILES notation for tert-butyl 2-bromobenzoate?
The canonical SMILES for tert-butyl 2-bromobenzoate is CC(C)(C)OC(=O)c1ccccc1Br.
What is the InChIKey of tert-butyl 2-bromobenzoate?
The InChIKey is ZELNHJFYEDOWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-bromobenzoate?
tert-butyl 2-bromobenzoate has a molecular weight of 257.13 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromobenzoate is sourced from PubChem (CID 3804415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).