2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

C11H11BrO4 — CID 119015861

IUPAC2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1cccc(Br)c1C(O)C(=O)O
InChIInChI=1S/C11H11BrO4/c12-8-5-1-3-7(4-2-6-13)9(8)10(14)11(15)16/h1,3,5-6,10,14H,2,4H2,(H,15,16)
InChIKeyHBNGHMARMILADC-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.70
Rot. Bonds5

About 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 119015861) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID119015861
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1cccc(Br)c1C(O)C(=O)O
InChIInChI=1S/C11H11BrO4/c12-8-5-1-3-7(4-2-6-13)9(8)10(14)11(15)16/h1,3,5-6,10,14H,2,4H2,(H,15,16)
InChIKeyHBNGHMARMILADC-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809890
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656868
2-(2-bromo-6-propanoylphenyl)-2-hydroxyacetic acid
CID 135741057
2-[2-(bromomethyl)-6-(3-bromopropyl)phenyl]-2-hydroxyacetic acid
CID 134656280
2-[2-bromo-6-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 118992549
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881
2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 118814104
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid
CID 118836363
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 119015861) is 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is O=CCCc1cccc(Br)c1C(O)C(=O)O.
What is the InChIKey of 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is HBNGHMARMILADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c12-8-5-1-3-7(4-2-6-13)9(8)10(14)11(15)16/h1,3,5-6,10,14H,2,4H2,(H,15,16).
What are the key properties of 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 287.11 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 119015861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).