methyl 3-(2-bromoacetyl)-4-methylbenzoate

C11H11BrO3 — CID 90021973

IUPACmethyl 3-(2-bromoacetyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C(=O)CBr)c1
InChIInChI=1S/C11H11BrO3/c1-7-3-4-8(11(14)15-2)5-9(7)10(13)6-12/h3-5H,6H2,1-2H3
InChIKeyNCLIIYBAEZKJBP-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.36
Rot. Bonds3

About methyl 3-(2-bromoacetyl)-4-methylbenzoate

methyl 3-(2-bromoacetyl)-4-methylbenzoate (PubChem CID 90021973) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 3-(2-bromoacetyl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-bromoacetyl)-4-methylbenzoate
PubChem CID90021973
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 3-(2-bromoacetyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C(=O)CBr)c1
InChIInChI=1S/C11H11BrO3/c1-7-3-4-8(11(14)15-2)5-9(7)10(13)6-12/h3-5H,6H2,1-2H3
InChIKeyNCLIIYBAEZKJBP-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-methyl-3-(2-methylpropanoyl)benzoate
CID 83388725
ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate
CID 144541857
1-(5-methoxycarbonyl-2-methylphenyl)propylideneoxidanium
CID 123144098
methyl 4-(6-bromohexanoyl)-3-methylbenzoate
CID 146011228
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
ethane;4-methoxycarbonylphthalic acid
CID 143938031
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
CID 75176026
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromoacetyl)-4-methylbenzoate?
The IUPAC name of methyl 3-(2-bromoacetyl)-4-methylbenzoate (CID 90021973) is methyl 3-(2-bromoacetyl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(2-bromoacetyl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(2-bromoacetyl)-4-methylbenzoate is COC(=O)c1ccc(C)c(C(=O)CBr)c1.
What is the InChIKey of methyl 3-(2-bromoacetyl)-4-methylbenzoate?
The InChIKey is NCLIIYBAEZKJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7-3-4-8(11(14)15-2)5-9(7)10(13)6-12/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-(2-bromoacetyl)-4-methylbenzoate?
methyl 3-(2-bromoacetyl)-4-methylbenzoate has a molecular weight of 271.11 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromoacetyl)-4-methylbenzoate is sourced from PubChem (CID 90021973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).