4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid

C5H4ClF2NO4 — CID 174519423

IUPAC4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid
SMILESCON=C(Cl)C(=O)C(F)(F)C(=O)O
InChIInChI=1S/C5H4ClF2NO4/c1-13-9-3(6)2(10)5(7,8)4(11)12/h1H3,(H,11,12)
InChIKeyWUPQBLNMIBYMET-UHFFFAOYSA-N
MW215.54 g/mol
LogP0.47
Rot. Bonds4

About 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid

4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid (PubChem CID 174519423) has the molecular formula C5H4ClF2NO4 and a molecular weight of 215.54 g/mol. Its IUPAC name is 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid
PubChem CID174519423
Molecular FormulaC5H4ClF2NO4
Molecular Weight215.54 g/mol
Exact Mass214.98
IUPAC Name4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid
SMILESCON=C(Cl)C(=O)C(F)(F)C(=O)O
InChIInChI=1S/C5H4ClF2NO4/c1-13-9-3(6)2(10)5(7,8)4(11)12/h1H3,(H,11,12)
InChIKeyWUPQBLNMIBYMET-UHFFFAOYSA-N
XLogP0.47
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.54
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid?
The IUPAC name of 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid (CID 174519423) is 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid.
What is the SMILES notation for 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid?
The canonical SMILES for 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid is CON=C(Cl)C(=O)C(F)(F)C(=O)O.
What is the InChIKey of 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid?
The InChIKey is WUPQBLNMIBYMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF2NO4/c1-13-9-3(6)2(10)5(7,8)4(11)12/h1H3,(H,11,12).
What are the key properties of 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid?
4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid has a molecular weight of 215.54 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid is sourced from PubChem (CID 174519423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).