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

C11H10BrClO3 — CID 134648658

IUPACmethyl 2-bromo-6-(2-chloropropanoyl)benzoate
SMILESCOC(=O)c1c(Br)cccc1C(=O)C(C)Cl
InChIInChI=1S/C11H10BrClO3/c1-6(13)10(14)7-4-3-5-8(12)9(7)11(15)16-2/h3-6H,1-2H3
InChIKeyFCHZZOAWDFEZMM-UHFFFAOYSA-N
MW305.56 g/mol
LogP3.05
Rot. Bonds3

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

methyl 2-bromo-6-(2-chloropropanoyl)benzoate (PubChem CID 134648658) has the molecular formula C11H10BrClO3 and a molecular weight of 305.56 g/mol. Its IUPAC name is methyl 2-bromo-6-(2-chloropropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-(2-chloropropanoyl)benzoate
PubChem CID134648658
Molecular FormulaC11H10BrClO3
Molecular Weight305.56 g/mol
Exact Mass303.95
IUPAC Namemethyl 2-bromo-6-(2-chloropropanoyl)benzoate
SMILESCOC(=O)c1c(Br)cccc1C(=O)C(C)Cl
InChIInChI=1S/C11H10BrClO3/c1-6(13)10(14)7-4-3-5-8(12)9(7)11(15)16-2/h3-6H,1-2H3
InChIKeyFCHZZOAWDFEZMM-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-6-(2-chloropropanoyl)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-3-(2-chloropropanoyl)benzoate
CID 134648539
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate
CID 134634871
1-[3-bromo-2-(difluoromethoxy)phenyl]-2-chloropropan-1-one
CID 134625182
methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
3-bromo-2-(2-chloropropanoyl)benzaldehyde
CID 130781799
2-chloro-1-(3-methoxy-2-methylphenyl)propan-1-one
CID 130910393
1-(3-amino-2-bromophenyl)-2-chloropropan-1-one
CID 118826655
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-(2-chloropropanoyl)benzoate?
The IUPAC name of methyl 2-bromo-6-(2-chloropropanoyl)benzoate (CID 134648658) is methyl 2-bromo-6-(2-chloropropanoyl)benzoate.
What is the SMILES notation for methyl 2-bromo-6-(2-chloropropanoyl)benzoate?
The canonical SMILES for methyl 2-bromo-6-(2-chloropropanoyl)benzoate is COC(=O)c1c(Br)cccc1C(=O)C(C)Cl.
What is the InChIKey of methyl 2-bromo-6-(2-chloropropanoyl)benzoate?
The InChIKey is FCHZZOAWDFEZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO3/c1-6(13)10(14)7-4-3-5-8(12)9(7)11(15)16-2/h3-6H,1-2H3.
What are the key properties of methyl 2-bromo-6-(2-chloropropanoyl)benzoate?
methyl 2-bromo-6-(2-chloropropanoyl)benzoate has a molecular weight of 305.56 g/mol, XLogP of 3.05, 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-chloropropanoyl)benzoate is sourced from PubChem (CID 134648658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).