methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate

C11H10BrClO3 — CID 134648968

IUPACmethyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(CC(=O)CBr)c1
InChIInChI=1S/C11H10BrClO3/c1-16-11(15)8-2-7(3-9(13)5-8)4-10(14)6-12/h2-3,5H,4,6H2,1H3
InChIKeyITROCSGJGMZFLN-UHFFFAOYSA-N
MW305.56 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate

methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate (PubChem CID 134648968) has the molecular formula C11H10BrClO3 and a molecular weight of 305.56 g/mol. Its IUPAC name is methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate
PubChem CID134648968
Molecular FormulaC11H10BrClO3
Molecular Weight305.56 g/mol
Exact Mass303.95
IUPAC Namemethyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(CC(=O)CBr)c1
InChIInChI=1S/C11H10BrClO3/c1-16-11(15)8-2-7(3-9(13)5-8)4-10(14)6-12/h2-3,5H,4,6H2,1H3
InChIKeyITROCSGJGMZFLN-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 52.63
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-(chloromethyl)benzoate
CID 134649146
methyl 3-(3-bromopropyl)-5-chlorobenzoate
CID 134649009
methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate
CID 86725683
methyl 3-acetyl-5-chlorobenzoate
CID 69166843
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-tert-butyl-5-chlorobenzoate
CID 24729628
methyl 2-[3-bromo-5-(3-bromo-2-oxopropyl)phenyl]acetate
CID 134634942
ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
CID 134643049
methyl 3-chloro-5-(2-chloropropanoyl)benzoate
CID 134648935
CID 153352095
CID 153352095

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate?
The IUPAC name of methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate (CID 134648968) is methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate.
What is the SMILES notation for methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate?
The canonical SMILES for methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate is COC(=O)c1cc(Cl)cc(CC(=O)CBr)c1.
What is the InChIKey of methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate?
The InChIKey is ITROCSGJGMZFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO3/c1-16-11(15)8-2-7(3-9(13)5-8)4-10(14)6-12/h2-3,5H,4,6H2,1H3.
What are the key properties of methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate?
methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate has a molecular weight of 305.56 g/mol, XLogP of 2.63, 4 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-chlorobenzoate is sourced from PubChem (CID 134648968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).