3-fluoro-4-hydroxyiminobutanoic acid

C4H6FNO3 — CID 139902185

IUPAC3-fluoro-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC(F)C=NO
InChIInChI=1S/C4H6FNO3/c5-3(2-6-9)1-4(7)8/h2-3,9H,1H2,(H,7,8)
InChIKeyAFSIYBGHOFTOPM-UHFFFAOYSA-N
MW135.09 g/mol
LogP0.26
Rot. Bonds3

About 3-fluoro-4-hydroxyiminobutanoic acid

3-fluoro-4-hydroxyiminobutanoic acid (PubChem CID 139902185) has the molecular formula C4H6FNO3 and a molecular weight of 135.09 g/mol. Its IUPAC name is 3-fluoro-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name3-fluoro-4-hydroxyiminobutanoic acid
PubChem CID139902185
Molecular FormulaC4H6FNO3
Molecular Weight135.09 g/mol
Exact Mass135.03
IUPAC Name3-fluoro-4-hydroxyiminobutanoic acid
SMILESO=C(O)CC(F)C=NO
InChIInChI=1S/C4H6FNO3/c5-3(2-6-9)1-4(7)8/h2-3,9H,1H2,(H,7,8)
InChIKeyAFSIYBGHOFTOPM-UHFFFAOYSA-N
XLogP0.26
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.09
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxyiminobutanoic acid?
The IUPAC name of 3-fluoro-4-hydroxyiminobutanoic acid (CID 139902185) is 3-fluoro-4-hydroxyiminobutanoic acid.
What is the SMILES notation for 3-fluoro-4-hydroxyiminobutanoic acid?
The canonical SMILES for 3-fluoro-4-hydroxyiminobutanoic acid is O=C(O)CC(F)C=NO.
What is the InChIKey of 3-fluoro-4-hydroxyiminobutanoic acid?
The InChIKey is AFSIYBGHOFTOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FNO3/c5-3(2-6-9)1-4(7)8/h2-3,9H,1H2,(H,7,8).
What are the key properties of 3-fluoro-4-hydroxyiminobutanoic acid?
3-fluoro-4-hydroxyiminobutanoic acid has a molecular weight of 135.09 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 139902185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).