3-bromo-2-oxobutanal

C4H5BrO2 — CID 54268637

IUPAC3-bromo-2-oxobutanal
SMILESCC(Br)C(=O)C=O
InChIInChI=1S/C4H5BrO2/c1-3(5)4(7)2-6/h2-3H,1H3
InChIKeyMBHWEHSLYRPWSQ-UHFFFAOYSA-N
MW164.99 g/mol
LogP0.54
Rot. Bonds2

About 3-bromo-2-oxobutanal

3-bromo-2-oxobutanal (PubChem CID 54268637) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is 3-bromo-2-oxobutanal.

Molecular Properties

Compound Name3-bromo-2-oxobutanal
PubChem CID54268637
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Name3-bromo-2-oxobutanal
SMILESCC(Br)C(=O)C=O
InChIInChI=1S/C4H5BrO2/c1-3(5)4(7)2-6/h2-3H,1H3
InChIKeyMBHWEHSLYRPWSQ-UHFFFAOYSA-N
XLogP0.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-oxobutanal?
The IUPAC name of 3-bromo-2-oxobutanal (CID 54268637) is 3-bromo-2-oxobutanal.
What is the SMILES notation for 3-bromo-2-oxobutanal?
The canonical SMILES for 3-bromo-2-oxobutanal is CC(Br)C(=O)C=O.
What is the InChIKey of 3-bromo-2-oxobutanal?
The InChIKey is MBHWEHSLYRPWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO2/c1-3(5)4(7)2-6/h2-3H,1H3.
What are the key properties of 3-bromo-2-oxobutanal?
3-bromo-2-oxobutanal has a molecular weight of 164.99 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-oxobutanal is sourced from PubChem (CID 54268637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).