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

C5H5F2NO4 — CID 174519427

IUPAC4,4-difluoro-2-methoxyimino-3-oxobutanoic acid
SMILESCON=C(C(=O)O)C(=O)C(F)F
InChIInChI=1S/C5H5F2NO4/c1-12-8-2(5(10)11)3(9)4(6)7/h4H,1H3,(H,10,11)
InChIKeyBJOUERIKRLODMM-UHFFFAOYSA-N
MW181.09 g/mol
LogP-0.09
Rot. Bonds4

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

4,4-difluoro-2-methoxyimino-3-oxobutanoic acid (PubChem CID 174519427) has the molecular formula C5H5F2NO4 and a molecular weight of 181.09 g/mol. Its IUPAC name is 4,4-difluoro-2-methoxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-methoxyimino-3-oxobutanoic acid
PubChem CID174519427
Molecular FormulaC5H5F2NO4
Molecular Weight181.09 g/mol
Exact Mass181.02
IUPAC Name4,4-difluoro-2-methoxyimino-3-oxobutanoic acid
SMILESCON=C(C(=O)O)C(=O)C(F)F
InChIInChI=1S/C5H5F2NO4/c1-12-8-2(5(10)11)3(9)4(6)7/h4H,1H3,(H,10,11)
InChIKeyBJOUERIKRLODMM-UHFFFAOYSA-N
XLogP-0.09
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.09
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 4,4-difluoro-2-methoxyimino-3-oxobutanoic acid?
The IUPAC name of 4,4-difluoro-2-methoxyimino-3-oxobutanoic acid (CID 174519427) is 4,4-difluoro-2-methoxyimino-3-oxobutanoic acid.
What is the SMILES notation for 4,4-difluoro-2-methoxyimino-3-oxobutanoic acid?
The canonical SMILES for 4,4-difluoro-2-methoxyimino-3-oxobutanoic acid is CON=C(C(=O)O)C(=O)C(F)F.
What is the InChIKey of 4,4-difluoro-2-methoxyimino-3-oxobutanoic acid?
The InChIKey is BJOUERIKRLODMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2NO4/c1-12-8-2(5(10)11)3(9)4(6)7/h4H,1H3,(H,10,11).
What are the key properties of 4,4-difluoro-2-methoxyimino-3-oxobutanoic acid?
4,4-difluoro-2-methoxyimino-3-oxobutanoic acid has a molecular weight of 181.09 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-methoxyimino-3-oxobutanoic acid is sourced from PubChem (CID 174519427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).