2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid

C11H11BrO4 — CID 170837831

IUPAC2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
SMILESCC(Br)C(=O)c1c(CO)cccc1C(=O)O
InChIInChI=1S/C11H11BrO4/c1-6(12)10(14)9-7(5-13)3-2-4-8(9)11(15)16/h2-4,6,13H,5H2,1H3,(H,15,16)
InChIKeyDJZVAGLSIGABSG-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.84
Rot. Bonds4

About 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid

2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid (PubChem CID 170837831) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
PubChem CID170837831
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
SMILESCC(Br)C(=O)c1c(CO)cccc1C(=O)O
InChIInChI=1S/C11H11BrO4/c1-6(12)10(14)9-7(5-13)3-2-4-8(9)11(15)16/h2-4,6,13H,5H2,1H3,(H,15,16)
InChIKeyDJZVAGLSIGABSG-UHFFFAOYSA-N
XLogP1.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
2-[2-(2-bromopropanoyl)-3-hydroxyphenyl]acetic acid
CID 170837899
2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid
CID 170837874
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
CID 131303123
5-bromonaphthalene-1-carboxylic acid;(5-bromonaphthalen-1-yl)methanol
CID 158385324
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134655912
2-bromo-1-[2-bromo-6-(fluoromethyl)phenyl]propan-1-one
CID 131092221
2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
CID 131125671
3-(3-hydroxybutyl)phthalic acid
CID 172943535

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid?
The IUPAC name of 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid (CID 170837831) is 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid is CC(Br)C(=O)c1c(CO)cccc1C(=O)O.
What is the InChIKey of 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid?
The InChIKey is DJZVAGLSIGABSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-6(12)10(14)9-7(5-13)3-2-4-8(9)11(15)16/h2-4,6,13H,5H2,1H3,(H,15,16).
What are the key properties of 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid?
2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid has a molecular weight of 287.11 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 170837831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).