2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid

C12H11BrO4 — CID 117481512

IUPAC2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C12H11BrO4/c13-10-5-7(11(14)12(15)16)1-2-9(10)8-3-4-17-6-8/h1-2,5,8H,3-4,6H2,(H,15,16)
InChIKeyYOTWTOPTDPHCST-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.22
Rot. Bonds3

About 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid

2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid (PubChem CID 117481512) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid
PubChem CID117481512
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C12H11BrO4/c13-10-5-7(11(14)12(15)16)1-2-9(10)8-3-4-17-6-8/h1-2,5,8H,3-4,6H2,(H,15,16)
InChIKeyYOTWTOPTDPHCST-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-[3-(oxolan-3-yl)phenyl]acetic acid
CID 117313843
3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117481669
3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117499250
2-oxo-2-[2-(oxolan-3-yl)phenyl]acetic acid
CID 117313844
2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol
CID 117460859
2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid
CID 117322520
3-[(3S)-oxolan-3-yl]benzoic acid
CID 97055073
2-[3-bromo-4-(oxolan-3-yl)phenyl]morpholine
CID 117497013
2-[3-bromo-4-(oxolan-3-yl)phenyl]piperidine
CID 117495184
2-(oxolan-3-yl)benzoic acid
CID 83830028
4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine
CID 117493096
3-chloro-4-(oxolan-3-yl)phenol
CID 84668553

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid (CID 117481512) is 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(C2CCOC2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid?
The InChIKey is YOTWTOPTDPHCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c13-10-5-7(11(14)12(15)16)1-2-9(10)8-3-4-17-6-8/h1-2,5,8H,3-4,6H2,(H,15,16).
What are the key properties of 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid?
2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid has a molecular weight of 299.12 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117481512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).