methyl 2-(4-bromo-2-methylphenyl)propanoate

C11H13BrO2 — CID 67048011

IUPACmethyl 2-(4-bromo-2-methylphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(Br)cc1C
InChIInChI=1S/C11H13BrO2/c1-7-6-9(12)4-5-10(7)8(2)11(13)14-3/h4-6,8H,1-3H3
InChIKeyGNXGXRNHMATUCK-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.03
Rot. Bonds2

About methyl 2-(4-bromo-2-methylphenyl)propanoate

methyl 2-(4-bromo-2-methylphenyl)propanoate (PubChem CID 67048011) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-methylphenyl)propanoate
PubChem CID67048011
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namemethyl 2-(4-bromo-2-methylphenyl)propanoate
SMILESCOC(=O)C(C)c1ccc(Br)cc1C
InChIInChI=1S/C11H13BrO2/c1-7-6-9(12)4-5-10(7)8(2)11(13)14-3/h4-6,8H,1-3H3
InChIKeyGNXGXRNHMATUCK-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-methylphenyl)propanoate?
The IUPAC name of methyl 2-(4-bromo-2-methylphenyl)propanoate (CID 67048011) is methyl 2-(4-bromo-2-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-(4-bromo-2-methylphenyl)propanoate?
The canonical SMILES for methyl 2-(4-bromo-2-methylphenyl)propanoate is COC(=O)C(C)c1ccc(Br)cc1C.
What is the InChIKey of methyl 2-(4-bromo-2-methylphenyl)propanoate?
The InChIKey is GNXGXRNHMATUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-6-9(12)4-5-10(7)8(2)11(13)14-3/h4-6,8H,1-3H3.
What are the key properties of methyl 2-(4-bromo-2-methylphenyl)propanoate?
methyl 2-(4-bromo-2-methylphenyl)propanoate has a molecular weight of 257.13 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-methylphenyl)propanoate is sourced from PubChem (CID 67048011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).