methyl 2-methoxyimino-3-oxobutanoate

C6H9NO4 — CID 54071723

IUPACmethyl 2-methoxyimino-3-oxobutanoate
SMILESCON=C(C(C)=O)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-4(8)5(7-11-3)6(9)10-2/h1-3H3
InChIKeyMGXLNEQONXBEIA-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.25
Rot. Bonds3

About methyl 2-methoxyimino-3-oxobutanoate

methyl 2-methoxyimino-3-oxobutanoate (PubChem CID 54071723) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is methyl 2-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-methoxyimino-3-oxobutanoate
PubChem CID54071723
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namemethyl 2-methoxyimino-3-oxobutanoate
SMILESCON=C(C(C)=O)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-4(8)5(7-11-3)6(9)10-2/h1-3H3
InChIKeyMGXLNEQONXBEIA-UHFFFAOYSA-N
XLogP-0.25
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-methoxyimino-3-oxobutanoate 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 methyl 2-methoxyimino-3-oxobutanoate?
The IUPAC name of methyl 2-methoxyimino-3-oxobutanoate (CID 54071723) is methyl 2-methoxyimino-3-oxobutanoate.
What is the SMILES notation for methyl 2-methoxyimino-3-oxobutanoate?
The canonical SMILES for methyl 2-methoxyimino-3-oxobutanoate is CON=C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-methoxyimino-3-oxobutanoate?
The InChIKey is MGXLNEQONXBEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(8)5(7-11-3)6(9)10-2/h1-3H3.
What are the key properties of methyl 2-methoxyimino-3-oxobutanoate?
methyl 2-methoxyimino-3-oxobutanoate has a molecular weight of 159.14 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 54071723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).