methyl 2-bromo-6-(2-oxopropyl)benzoate

C11H11BrO3 — CID 134648674

IUPACmethyl 2-bromo-6-(2-oxopropyl)benzoate
SMILESCOC(=O)c1c(Br)cccc1CC(C)=O
InChIInChI=1S/C11H11BrO3/c1-7(13)6-8-4-3-5-9(12)10(8)11(14)15-2/h3-5H,6H2,1-2H3
InChIKeyHRTODZZIGTUTPN-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-bromo-6-(2-oxopropyl)benzoate

methyl 2-bromo-6-(2-oxopropyl)benzoate (PubChem CID 134648674) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 2-bromo-6-(2-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-(2-oxopropyl)benzoate
PubChem CID134648674
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 2-bromo-6-(2-oxopropyl)benzoate
SMILESCOC(=O)c1c(Br)cccc1CC(C)=O
InChIInChI=1S/C11H11BrO3/c1-7(13)6-8-4-3-5-9(12)10(8)11(14)15-2/h3-5H,6H2,1-2H3
InChIKeyHRTODZZIGTUTPN-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-bromo-6-(2-oxopropyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
CID 134648175
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
1-[2-bromo-6-(methoxymethyl)phenyl]ethanone
CID 117358994
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 2-bromo-6-phenylbenzoate
CID 13352656
1-[3-bromo-2-(chloromethyl)phenyl]propan-2-one
CID 131050773
methyl 2-bromo-6-formamidobenzoate
CID 177168055
methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate
CID 134634871
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-(2-oxopropyl)benzoate?
The IUPAC name of methyl 2-bromo-6-(2-oxopropyl)benzoate (CID 134648674) is methyl 2-bromo-6-(2-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-bromo-6-(2-oxopropyl)benzoate?
The canonical SMILES for methyl 2-bromo-6-(2-oxopropyl)benzoate is COC(=O)c1c(Br)cccc1CC(C)=O.
What is the InChIKey of methyl 2-bromo-6-(2-oxopropyl)benzoate?
The InChIKey is HRTODZZIGTUTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7(13)6-8-4-3-5-9(12)10(8)11(14)15-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-bromo-6-(2-oxopropyl)benzoate?
methyl 2-bromo-6-(2-oxopropyl)benzoate has a molecular weight of 271.11 g/mol, XLogP of 2.37, 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-(2-oxopropyl)benzoate is sourced from PubChem (CID 134648674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).