2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid

C12H13BrO4 — CID 170838227

IUPAC2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid
SMILESCOc1cccc(C(=O)C(C)Br)c1CC(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(13)12(16)8-4-3-5-10(17-2)9(8)6-11(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyZBIPIMIAJXQJDH-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.29
Rot. Bonds5

About 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid

2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid (PubChem CID 170838227) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid
PubChem CID170838227
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid
SMILESCOc1cccc(C(=O)C(C)Br)c1CC(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(13)12(16)8-4-3-5-10(17-2)9(8)6-11(14)15/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyZBIPIMIAJXQJDH-UHFFFAOYSA-N
XLogP2.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
CID 131405805
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
CID 18706103
2-[2-(2-bromopropanoyl)-3-hydroxyphenyl]acetic acid
CID 170837899
2-(2-hydrazinyl-6-methoxyphenyl)acetic acid
CID 131028990
2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one
CID 131327707
2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
2-bromo-1-(2,4-dimethoxy-3-methylphenyl)propan-1-one
CID 14199715
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914
3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid
CID 119347863

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid (CID 170838227) is 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid is COc1cccc(C(=O)C(C)Br)c1CC(=O)O.
What is the InChIKey of 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid?
The InChIKey is ZBIPIMIAJXQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(13)12(16)8-4-3-5-10(17-2)9(8)6-11(14)15/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid?
2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid has a molecular weight of 301.14 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid is sourced from PubChem (CID 170838227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).