3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid

C11H13BrO3 — CID 117435039

IUPAC3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cccc(Br)c1CCC(=O)O
InChIInChI=1S/C11H13BrO3/c1-15-7-8-3-2-4-10(12)9(8)5-6-11(13)14/h2-4H,5-7H2,1H3,(H,13,14)
InChIKeyLWUGEXZUJQXKMT-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.61
Rot. Bonds5

About 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid

3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid (PubChem CID 117435039) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
PubChem CID117435039
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cccc(Br)c1CCC(=O)O
InChIInChI=1S/C11H13BrO3/c1-15-7-8-3-2-4-10(12)9(8)5-6-11(13)14/h2-4H,5-7H2,1H3,(H,13,14)
InChIKeyLWUGEXZUJQXKMT-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-methoxy-6-(methoxymethyl)phenyl]butanoic acid
CID 115006348
3-(2-amino-6-bromophenyl)propanoic acid
CID 83853286
1-[2-bromo-6-(methoxymethyl)phenyl]ethanone
CID 117358994
2-amino-1-[2-bromo-6-(methoxymethyl)phenyl]ethanone
CID 117398321
ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878
3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid
CID 131881631
2-[2-methoxy-3-(methoxymethyl)phenyl]acetic acid
CID 83884874
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418
3-(2-ethyl-6-methylphenyl)propanoic acid
CID 82158159
3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid
CID 117114900
methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate
CID 134634874

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid (CID 117435039) is 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid is COCc1cccc(Br)c1CCC(=O)O.
What is the InChIKey of 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is LWUGEXZUJQXKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-15-7-8-3-2-4-10(12)9(8)5-6-11(13)14/h2-4H,5-7H2,1H3,(H,13,14).
What are the key properties of 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid?
3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 117435039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).