methyl 5-bromo-2-propan-2-yloxybenzoate

C11H13BrO3 — CID 67607576

IUPACmethyl 5-bromo-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(C)C
InChIInChI=1S/C11H13BrO3/c1-7(2)15-10-5-4-8(12)6-9(10)11(13)14-3/h4-7H,1-3H3
InChIKeySTYHTPYDOILDEV-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.02
Rot. Bonds3

About methyl 5-bromo-2-propan-2-yloxybenzoate

methyl 5-bromo-2-propan-2-yloxybenzoate (PubChem CID 67607576) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 5-bromo-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-propan-2-yloxybenzoate
PubChem CID67607576
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 5-bromo-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(Br)ccc1OC(C)C
InChIInChI=1S/C11H13BrO3/c1-7(2)15-10-5-4-8(12)6-9(10)11(13)14-3/h4-7H,1-3H3
InChIKeySTYHTPYDOILDEV-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-propan-2-yloxybenzoate?
The IUPAC name of methyl 5-bromo-2-propan-2-yloxybenzoate (CID 67607576) is methyl 5-bromo-2-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 5-bromo-2-propan-2-yloxybenzoate?
The canonical SMILES for methyl 5-bromo-2-propan-2-yloxybenzoate is COC(=O)c1cc(Br)ccc1OC(C)C.
What is the InChIKey of methyl 5-bromo-2-propan-2-yloxybenzoate?
The InChIKey is STYHTPYDOILDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7(2)15-10-5-4-8(12)6-9(10)11(13)14-3/h4-7H,1-3H3.
What are the key properties of methyl 5-bromo-2-propan-2-yloxybenzoate?
methyl 5-bromo-2-propan-2-yloxybenzoate has a molecular weight of 273.13 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-propan-2-yloxybenzoate is sourced from PubChem (CID 67607576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).