2-(difluoromethoxyimino)-3-oxobutanoic acid

C5H5F2NO4 — CID 54077997

IUPAC2-(difluoromethoxyimino)-3-oxobutanoic acid
SMILESCC(=O)C(=NOC(F)F)C(=O)O
InChIInChI=1S/C5H5F2NO4/c1-2(9)3(4(10)11)8-12-5(6)7/h5H,1H3,(H,10,11)
InChIKeyMLBIBCIBUCJYRQ-UHFFFAOYSA-N
MW181.09 g/mol
LogP0.26
Rot. Bonds4

About 2-(difluoromethoxyimino)-3-oxobutanoic acid

2-(difluoromethoxyimino)-3-oxobutanoic acid (PubChem CID 54077997) has the molecular formula C5H5F2NO4 and a molecular weight of 181.09 g/mol. Its IUPAC name is 2-(difluoromethoxyimino)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(difluoromethoxyimino)-3-oxobutanoic acid
PubChem CID54077997
Molecular FormulaC5H5F2NO4
Molecular Weight181.09 g/mol
Exact Mass181.02
IUPAC Name2-(difluoromethoxyimino)-3-oxobutanoic acid
SMILESCC(=O)C(=NOC(F)F)C(=O)O
InChIInChI=1S/C5H5F2NO4/c1-2(9)3(4(10)11)8-12-5(6)7/h5H,1H3,(H,10,11)
InChIKeyMLBIBCIBUCJYRQ-UHFFFAOYSA-N
XLogP0.26
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 ≤ 50.26
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 2-(difluoromethoxyimino)-3-oxobutanoic acid?
The IUPAC name of 2-(difluoromethoxyimino)-3-oxobutanoic acid (CID 54077997) is 2-(difluoromethoxyimino)-3-oxobutanoic acid.
What is the SMILES notation for 2-(difluoromethoxyimino)-3-oxobutanoic acid?
The canonical SMILES for 2-(difluoromethoxyimino)-3-oxobutanoic acid is CC(=O)C(=NOC(F)F)C(=O)O.
What is the InChIKey of 2-(difluoromethoxyimino)-3-oxobutanoic acid?
The InChIKey is MLBIBCIBUCJYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2NO4/c1-2(9)3(4(10)11)8-12-5(6)7/h5H,1H3,(H,10,11).
What are the key properties of 2-(difluoromethoxyimino)-3-oxobutanoic acid?
2-(difluoromethoxyimino)-3-oxobutanoic acid has a molecular weight of 181.09 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxyimino)-3-oxobutanoic acid is sourced from PubChem (CID 54077997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).