methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate

C12H12Br2O3 — CID 134635246

IUPACmethyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)c(C(=O)CCBr)c1
InChIInChI=1S/C12H12Br2O3/c1-17-12(16)7-8-2-3-10(14)9(6-8)11(15)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyWFJNJZJDVFGFDJ-UHFFFAOYSA-N
MW364.03 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate

methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate (PubChem CID 134635246) has the molecular formula C12H12Br2O3 and a molecular weight of 364.03 g/mol. Its IUPAC name is methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate
PubChem CID134635246
Molecular FormulaC12H12Br2O3
Molecular Weight364.03 g/mol
Exact Mass361.92
IUPAC Namemethyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)c(C(=O)CCBr)c1
InChIInChI=1S/C12H12Br2O3/c1-17-12(16)7-8-2-3-10(14)9(6-8)11(15)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyWFJNJZJDVFGFDJ-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.03
LogP ≤ 53.13
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 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134634909
methyl 2-[3-bromo-4-(3-chloropropanoyl)phenyl]acetate
CID 134634912
ethyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134632852
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate
CID 134614162
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178
4-bromo-3-(3-bromopropanoyl)benzoic acid
CID 134627848
2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
CID 118799114
methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate
CID 163292058
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
CID 102237207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate (CID 134635246) is methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate is COC(=O)Cc1ccc(Br)c(C(=O)CCBr)c1.
What is the InChIKey of methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate?
The InChIKey is WFJNJZJDVFGFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O3/c1-17-12(16)7-8-2-3-10(14)9(6-8)11(15)4-5-13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate?
methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate has a molecular weight of 364.03 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-3-(3-bromopropanoyl)phenyl]acetate is sourced from PubChem (CID 134635246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).