(2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid

C5H5F2NO4 — CID 19774085

IUPAC(2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OC(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)/b8-3-
InChIKeyMLBIBCIBUCJYRQ-BAQGIRSFSA-N
MW181.09 g/mol
LogP0.26
Rot. Bonds4

About (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid

(2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid (PubChem CID 19774085) has the molecular formula C5H5F2NO4 and a molecular weight of 181.09 g/mol. Its IUPAC name is (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid
PubChem CID19774085
Molecular FormulaC5H5F2NO4
Molecular Weight181.09 g/mol
Exact Mass181.02
IUPAC Name(2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid
SMILESCC(=O)/C(=N/OC(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)/b8-3-
InChIKeyMLBIBCIBUCJYRQ-BAQGIRSFSA-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'}

Analyze (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid?
The IUPAC name of (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid (CID 19774085) is (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid.
What is the SMILES notation for (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid?
The canonical SMILES for (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid is CC(=O)/C(=N/OC(F)F)C(=O)O.
What is the InChIKey of (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid?
The InChIKey is MLBIBCIBUCJYRQ-BAQGIRSFSA-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)/b8-3-.
What are the key properties of (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid?
(2Z)-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 (2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid is sourced from PubChem (CID 19774085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).