4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride

C5H7Cl2NO4 — CID 173189472

IUPAC4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride
SMILESCON=C(C(=O)O)C(=O)CCl.Cl
InChIInChI=1S/C5H6ClNO4.ClH/c1-11-7-4(5(9)10)3(8)2-6;/h2H2,1H3,(H,9,10);1H
InChIKeyHAVJWXMJWFYDPO-UHFFFAOYSA-N
MW216.02 g/mol
LogP0.30
Rot. Bonds4

About 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride

4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride (PubChem CID 173189472) has the molecular formula C5H7Cl2NO4 and a molecular weight of 216.02 g/mol. Its IUPAC name is 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride
PubChem CID173189472
Molecular FormulaC5H7Cl2NO4
Molecular Weight216.02 g/mol
Exact Mass214.98
IUPAC Name4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride
SMILESCON=C(C(=O)O)C(=O)CCl.Cl
InChIInChI=1S/C5H6ClNO4.ClH/c1-11-7-4(5(9)10)3(8)2-6;/h2H2,1H3,(H,9,10);1H
InChIKeyHAVJWXMJWFYDPO-UHFFFAOYSA-N
XLogP0.30
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.02
LogP ≤ 50.30
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 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride?
The IUPAC name of 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride (CID 173189472) is 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride?
The canonical SMILES for 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride is CON=C(C(=O)O)C(=O)CCl.Cl.
What is the InChIKey of 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride?
The InChIKey is HAVJWXMJWFYDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO4.ClH/c1-11-7-4(5(9)10)3(8)2-6;/h2H2,1H3,(H,9,10);1H.
What are the key properties of 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride?
4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride has a molecular weight of 216.02 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxyimino-3-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 173189472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).