methyl 2-bromo-6-propanoylbenzoate

C11H11BrO3 — CID 134649729

IUPACmethyl 2-bromo-6-propanoylbenzoate
SMILESCCC(=O)c1cccc(Br)c1C(=O)OC
InChIInChI=1S/C11H11BrO3/c1-3-9(13)7-5-4-6-8(12)10(7)11(14)15-2/h4-6H,3H2,1-2H3
InChIKeyUFUTYBHQLDYVMD-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.83
Rot. Bonds3

About methyl 2-bromo-6-propanoylbenzoate

methyl 2-bromo-6-propanoylbenzoate (PubChem CID 134649729) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 2-bromo-6-propanoylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-propanoylbenzoate
PubChem CID134649729
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 2-bromo-6-propanoylbenzoate
SMILESCCC(=O)c1cccc(Br)c1C(=O)OC
InChIInChI=1S/C11H11BrO3/c1-3-9(13)7-5-4-6-8(12)10(7)11(14)15-2/h4-6H,3H2,1-2H3
InChIKeyUFUTYBHQLDYVMD-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-6-(2-chloropropanoyl)benzoate
CID 134648658
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674
methyl 2-(3-bromopropanoyl)-6-chlorobenzoate
CID 134648924
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
1-(2-bromo-6-sulfanylphenyl)propan-1-one
CID 118830121
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
CID 134648175

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-propanoylbenzoate?
The IUPAC name of methyl 2-bromo-6-propanoylbenzoate (CID 134649729) is methyl 2-bromo-6-propanoylbenzoate.
What is the SMILES notation for methyl 2-bromo-6-propanoylbenzoate?
The canonical SMILES for methyl 2-bromo-6-propanoylbenzoate is CCC(=O)c1cccc(Br)c1C(=O)OC.
What is the InChIKey of methyl 2-bromo-6-propanoylbenzoate?
The InChIKey is UFUTYBHQLDYVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-9(13)7-5-4-6-8(12)10(7)11(14)15-2/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-bromo-6-propanoylbenzoate?
methyl 2-bromo-6-propanoylbenzoate has a molecular weight of 271.11 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-propanoylbenzoate is sourced from PubChem (CID 134649729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).