methyl 4-bromo-3-methylbenzoate

C9H9BrO2 — CID 3294148

IUPACmethyl 4-bromo-3-methylbenzoate
SMILESCOC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChIKeyGTZTYNPAPQKIIR-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.54
Rot. Bonds1

About methyl 4-bromo-3-methylbenzoate

methyl 4-bromo-3-methylbenzoate (PubChem CID 3294148) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is methyl 4-bromo-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-methylbenzoate
PubChem CID3294148
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Namemethyl 4-bromo-3-methylbenzoate
SMILESCOC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChIKeyGTZTYNPAPQKIIR-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-methylbenzoate?
The IUPAC name of methyl 4-bromo-3-methylbenzoate (CID 3294148) is methyl 4-bromo-3-methylbenzoate.
What is the SMILES notation for methyl 4-bromo-3-methylbenzoate?
The canonical SMILES for methyl 4-bromo-3-methylbenzoate is COC(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of methyl 4-bromo-3-methylbenzoate?
The InChIKey is GTZTYNPAPQKIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3.
What are the key properties of methyl 4-bromo-3-methylbenzoate?
methyl 4-bromo-3-methylbenzoate has a molecular weight of 229.07 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-methylbenzoate is sourced from PubChem (CID 3294148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).