2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid

C11H11BrO4 — CID 131303123

IUPAC2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
SMILESCC(=O)C(Br)c1cccc(CO)c1C(=O)O
InChIInChI=1S/C11H11BrO4/c1-6(14)10(12)8-4-2-3-7(5-13)9(8)11(15)16/h2-4,10,13H,5H2,1H3,(H,15,16)
InChIKeyKSSOONMOFISDEY-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.90
Rot. Bonds4

About 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid

2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid (PubChem CID 131303123) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
PubChem CID131303123
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
SMILESCC(=O)C(Br)c1cccc(CO)c1C(=O)O
InChIInChI=1S/C11H11BrO4/c1-6(14)10(12)8-4-2-3-7(5-13)9(8)11(15)16/h2-4,10,13H,5H2,1H3,(H,15,16)
InChIKeyKSSOONMOFISDEY-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
CID 170837340
1-bromo-1-(2-ethylphenyl)propan-2-one
CID 130785743
1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one
CID 130884172
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
CID 131495674
2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
CID 170837831
2-fluoro-6-(hydroxymethyl)benzoic acid
CID 46831349
1-bromo-1-[3-(chloromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 131388251
2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile
CID 131259851
1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one
CID 130864232
1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one
CID 131513839
2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid
CID 170837352

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid (CID 131303123) is 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid is CC(=O)C(Br)c1cccc(CO)c1C(=O)O.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid?
The InChIKey is KSSOONMOFISDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-6(14)10(12)8-4-2-3-7(5-13)9(8)11(15)16/h2-4,10,13H,5H2,1H3,(H,15,16).
What are the key properties of 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid?
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid has a molecular weight of 287.11 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 131303123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).