3-bromo-2-oxo(113C)propanoic acid

C3H3BrO3 — CID 71309298

IUPAC3-bromo-2-oxo(113C)propanoic acid
SMILESO=C(CBr)[13C](=O)O
InChIInChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/i3+1
InChIKeyPRRZDZJYSJLDBS-LBPDFUHNSA-N
MW167.95 g/mol
LogP0.04
Rot. Bonds2

About 3-bromo-2-oxo(113C)propanoic acid

3-bromo-2-oxo(113C)propanoic acid (PubChem CID 71309298) has the molecular formula C3H3BrO3 and a molecular weight of 167.95 g/mol. Its IUPAC name is 3-bromo-2-oxo(113C)propanoic acid.

Molecular Properties

Compound Name3-bromo-2-oxo(113C)propanoic acid
PubChem CID71309298
Molecular FormulaC3H3BrO3
Molecular Weight167.95 g/mol
Exact Mass166.93
IUPAC Name3-bromo-2-oxo(113C)propanoic acid
SMILESO=C(CBr)[13C](=O)O
InChIInChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/i3+1
InChIKeyPRRZDZJYSJLDBS-LBPDFUHNSA-N
XLogP0.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.95
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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sodium;2-bromoacetic acid;hydride
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-oxo(113C)propanoic acid?
The IUPAC name of 3-bromo-2-oxo(113C)propanoic acid (CID 71309298) is 3-bromo-2-oxo(113C)propanoic acid.
What is the SMILES notation for 3-bromo-2-oxo(113C)propanoic acid?
The canonical SMILES for 3-bromo-2-oxo(113C)propanoic acid is O=C(CBr)[13C](=O)O.
What is the InChIKey of 3-bromo-2-oxo(113C)propanoic acid?
The InChIKey is PRRZDZJYSJLDBS-LBPDFUHNSA-N. The full InChI is InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/i3+1.
What are the key properties of 3-bromo-2-oxo(113C)propanoic acid?
3-bromo-2-oxo(113C)propanoic acid has a molecular weight of 167.95 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-oxo(113C)propanoic acid is sourced from PubChem (CID 71309298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).