methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate

C12H14Br2O2 — CID 134634874

IUPACmethyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(Br)c1CCCBr
InChIInChI=1S/C12H14Br2O2/c1-16-12(15)8-9-4-2-6-11(14)10(9)5-3-7-13/h2,4,6H,3,5,7-8H2,1H3
InChIKeyKGUBYBDKSZRKSS-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.49
Rot. Bonds5

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

methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate (PubChem CID 134634874) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate
PubChem CID134634874
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Namemethyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(Br)c1CCCBr
InChIInChI=1S/C12H14Br2O2/c1-16-12(15)8-9-4-2-6-11(14)10(9)5-3-7-13/h2,4,6H,3,5,7-8H2,1H3
InChIKeyKGUBYBDKSZRKSS-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878
ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
CID 134632812
3-bromo-2-(3-bromopropyl)phenol
CID 131214203
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate
CID 131297475
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
2-bromo-6-(3-bromopropyl)benzoic acid
CID 134619321
methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate
CID 134634871
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
CID 117435039
methyl 2-(2-butylphenyl)acetate
CID 141125258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate (CID 134634874) is methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate is COC(=O)Cc1cccc(Br)c1CCCBr.
What is the InChIKey of methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate?
The InChIKey is KGUBYBDKSZRKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-16-12(15)8-9-4-2-6-11(14)10(9)5-3-7-13/h2,4,6H,3,5,7-8H2,1H3.
What are the key properties of methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate?
methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate has a molecular weight of 350.05 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate is sourced from PubChem (CID 134634874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).