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

C5H4ClF2NO4 — CID 174519424

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

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

4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid (PubChem CID 174519424) has the molecular formula C5H4ClF2NO4 and a molecular weight of 215.54 g/mol. Its IUPAC name is 4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid
PubChem CID174519424
Molecular FormulaC5H4ClF2NO4
Molecular Weight215.54 g/mol
Exact Mass214.98
IUPAC Name4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid
SMILESCON=C(C(=O)O)C(=O)C(F)(F)Cl
InChIInChI=1S/C5H4ClF2NO4/c1-13-9-2(4(11)12)3(10)5(6,7)8/h1H3,(H,11,12)
InChIKeyHWIYENFUDSCSBY-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Related Compounds

(2Z)-2-(difluoromethoxyimino)-3-oxobutanoic acid
CID 19774085
4-Chloro-2-difluoromethoxyimino-3-oxobutyric acid
CID 53987919
2-(Difluoromethoxyimino)-3-oxobutanoic acid
CID 54077997
(Z)-2-difluoromethoxyimino-3-oxobutyric acid
CID 86744245
(2E)-4-chloro-2-(difluoromethoxyimino)-3-oxobutanoic acid
CID 88446442
4-Chloro-2,2-difluoro-4-methoxyimino-3-oxobutanoic acid
CID 174519423
4,4-Difluoro-2-methoxyimino-3-oxobutanoic acid
CID 174519427
(Z)-4-Chloro-2-(methoxyimino)-3-oxobutanoic acid
CID 9898994
(2Z)-4-Chloro-2-(methoxyimino)-3-oxobutanoic acid
CID 11095212
4-Chloro-2-methoxyimino-3-oxobutanoic acid
CID 53427610
4-Chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride
CID 173189472

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid?
The IUPAC name of 4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid (CID 174519424) is 4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid.
What is the SMILES notation for 4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid?
The canonical SMILES for 4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid is CON=C(C(=O)O)C(=O)C(F)(F)Cl.
What is the InChIKey of 4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid?
The InChIKey is HWIYENFUDSCSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF2NO4/c1-13-9-2(4(11)12)3(10)5(6,7)8/h1H3,(H,11,12).
What are the key properties of 4-chloro-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid?
4-chloro-4,4-difluoro-2-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-4,4-difluoro-2-methoxyimino-3-oxobutanoic acid is sourced from PubChem (CID 174519424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).