methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate

C12H12BrClO3 — CID 134649146

IUPACmethyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate
SMILESCOC(=O)c1cc(CCl)cc(CC(=O)CBr)c1
InChIInChI=1S/C12H12BrClO3/c1-17-12(16)10-3-8(5-11(15)6-13)2-9(4-10)7-14/h2-4H,5-7H2,1H3
InChIKeyWADLFFGHMZDFLH-UHFFFAOYSA-N
MW319.58 g/mol
LogP2.72
Rot. Bonds5

About methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate

methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate (PubChem CID 134649146) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate
PubChem CID134649146
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Namemethyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate
SMILESCOC(=O)c1cc(CCl)cc(CC(=O)CBr)c1
InChIInChI=1S/C12H12BrClO3/c1-17-12(16)10-3-8(5-11(15)6-13)2-9(4-10)7-14/h2-4H,5-7H2,1H3
InChIKeyWADLFFGHMZDFLH-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 52.72
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

methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate
CID 134648968
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147
methyl 2-[3-bromo-5-(3-bromo-2-oxopropyl)phenyl]acetate
CID 134634942
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616406
CID 153352095
CID 153352095
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
methyl 3-(3-bromopropyl)-5-chlorobenzoate
CID 134649009
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate?
The IUPAC name of methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate (CID 134649146) is methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate.
What is the SMILES notation for methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate?
The canonical SMILES for methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate is COC(=O)c1cc(CCl)cc(CC(=O)CBr)c1.
What is the InChIKey of methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate?
The InChIKey is WADLFFGHMZDFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-17-12(16)10-3-8(5-11(15)6-13)2-9(4-10)7-14/h2-4H,5-7H2,1H3.
What are the key properties of methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate?
methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate has a molecular weight of 319.58 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate is sourced from PubChem (CID 134649146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).