methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate

C12H12BrClO3 — CID 134649147

IUPACmethyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
SMILESCOC(=O)c1ccc(CC(=O)CBr)c(CCl)c1
InChIInChI=1S/C12H12BrClO3/c1-17-12(16)9-3-2-8(5-11(15)6-13)10(4-9)7-14/h2-4H,5-7H2,1H3
InChIKeyZHHNYDCOFZNODU-UHFFFAOYSA-N
MW319.58 g/mol
LogP2.72
Rot. Bonds5

About methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate

methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate (PubChem CID 134649147) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
PubChem CID134649147
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Namemethyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
SMILESCOC(=O)c1ccc(CC(=O)CBr)c(CCl)c1
InChIInChI=1S/C12H12BrClO3/c1-17-12(16)9-3-2-8(5-11(15)6-13)10(4-9)7-14/h2-4H,5-7H2,1H3
InChIKeyZHHNYDCOFZNODU-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 4-(chloromethyl)-3-(2-oxopropyl)benzoate
CID 131373330
methyl 3-(3-bromo-2-oxopropyl)-5-(chloromethyl)benzoate
CID 134649146
methyl 4-(chloromethyl)-3-hydrazinylbenzoate
CID 130894965
1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616058
methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134648996
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
CID 131584651
methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate
CID 134648968
dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
CID 58139250
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
methyl 4-(bromomethyl)-3-hydrazinylbenzoate
CID 130783050
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate?
The IUPAC name of methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate (CID 134649147) is methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate.
What is the SMILES notation for methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate?
The canonical SMILES for methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate is COC(=O)c1ccc(CC(=O)CBr)c(CCl)c1.
What is the InChIKey of methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate?
The InChIKey is ZHHNYDCOFZNODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-17-12(16)9-3-2-8(5-11(15)6-13)10(4-9)7-14/h2-4H,5-7H2,1H3.
What are the key properties of methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate?
methyl 4-(3-bromo-2-oxopropyl)-3-(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 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate is sourced from PubChem (CID 134649147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).