diethyl 2-methoxyiminopropanedioate

C8H13NO5 — CID 533643

IUPACdiethyl 2-methoxyiminopropanedioate
SMILESCCOC(=O)C(=NOC)C(=O)OCC
InChIInChI=1S/C8H13NO5/c1-4-13-7(10)6(9-12-3)8(11)14-5-2/h4-5H2,1-3H3
InChIKeyXYFCBAVIWSGQGK-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.12
Rot. Bonds5

About diethyl 2-methoxyiminopropanedioate

diethyl 2-methoxyiminopropanedioate (PubChem CID 533643) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is diethyl 2-methoxyiminopropanedioate.

Molecular Properties

Compound Namediethyl 2-methoxyiminopropanedioate
PubChem CID533643
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Namediethyl 2-methoxyiminopropanedioate
SMILESCCOC(=O)C(=NOC)C(=O)OCC
InChIInChI=1S/C8H13NO5/c1-4-13-7(10)6(9-12-3)8(11)14-5-2/h4-5H2,1-3H3
InChIKeyXYFCBAVIWSGQGK-UHFFFAOYSA-N
XLogP0.12
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 diethyl 2-methoxyiminopropanedioate?
The IUPAC name of diethyl 2-methoxyiminopropanedioate (CID 533643) is diethyl 2-methoxyiminopropanedioate.
What is the SMILES notation for diethyl 2-methoxyiminopropanedioate?
The canonical SMILES for diethyl 2-methoxyiminopropanedioate is CCOC(=O)C(=NOC)C(=O)OCC.
What is the InChIKey of diethyl 2-methoxyiminopropanedioate?
The InChIKey is XYFCBAVIWSGQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-4-13-7(10)6(9-12-3)8(11)14-5-2/h4-5H2,1-3H3.
What are the key properties of diethyl 2-methoxyiminopropanedioate?
diethyl 2-methoxyiminopropanedioate has a molecular weight of 203.19 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methoxyiminopropanedioate is sourced from PubChem (CID 533643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).