(2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid

C5H6ClNO4 — CID 11095212

IUPAC(2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid
SMILESCO/N=C(/C(=O)O)C(=O)CCl
InChIInChI=1S/C5H6ClNO4/c1-11-7-4(5(9)10)3(8)2-6/h2H2,1H3,(H,9,10)/b7-4+
InChIKeyQWNGESOREPKWTG-QPJJXVBHSA-N
MW179.56 g/mol
LogP-0.12
Rot. Bonds4

About (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid

(2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid (PubChem CID 11095212) has the molecular formula C5H6ClNO4 and a molecular weight of 179.56 g/mol. Its IUPAC name is (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid
PubChem CID11095212
Molecular FormulaC5H6ClNO4
Molecular Weight179.56 g/mol
Exact Mass179.00
IUPAC Name(2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid
SMILESCO/N=C(/C(=O)O)C(=O)CCl
InChIInChI=1S/C5H6ClNO4/c1-11-7-4(5(9)10)3(8)2-6/h2H2,1H3,(H,9,10)/b7-4+
InChIKeyQWNGESOREPKWTG-QPJJXVBHSA-N
XLogP-0.12
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.56
LogP ≤ 5-0.12
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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Frequently Asked Questions

What is the IUPAC name of (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid?
The IUPAC name of (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid (CID 11095212) is (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid.
What is the SMILES notation for (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid?
The canonical SMILES for (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid is CO/N=C(/C(=O)O)C(=O)CCl.
What is the InChIKey of (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid?
The InChIKey is QWNGESOREPKWTG-QPJJXVBHSA-N. The full InChI is InChI=1S/C5H6ClNO4/c1-11-7-4(5(9)10)3(8)2-6/h2H2,1H3,(H,9,10)/b7-4+.
What are the key properties of (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid?
(2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid has a molecular weight of 179.56 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-chloro-2-methoxyimino-3-oxobutanoic acid is sourced from PubChem (CID 11095212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).