methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate

C11H12Br2O2 — CID 131473827

IUPACmethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Br)cc1CBr
InChIInChI=1S/C11H12Br2O2/c1-15-11(14)5-3-8-2-4-10(13)6-9(8)7-12/h2,4,6H,3,5,7H2,1H3
InChIKeyKQUTWVVGBJESAH-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.45
Rot. Bonds4

About methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate

methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate (PubChem CID 131473827) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
PubChem CID131473827
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Namemethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Br)cc1CBr
InChIInChI=1S/C11H12Br2O2/c1-15-11(14)5-3-8-2-4-10(13)6-9(8)7-12/h2,4,6H,3,5,7H2,1H3
InChIKeyKQUTWVVGBJESAH-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.45
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-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate
CID 115233497
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 2-(4-bromo-2-iodophenyl)acetate
CID 86241402
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate (CID 131473827) is methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate is COC(=O)CCc1ccc(Br)cc1CBr.
What is the InChIKey of methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate?
The InChIKey is KQUTWVVGBJESAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-15-11(14)5-3-8-2-4-10(13)6-9(8)7-12/h2,4,6H,3,5,7H2,1H3.
What are the key properties of methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate?
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate has a molecular weight of 336.02 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate is sourced from PubChem (CID 131473827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).