1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate

C7H11NO5 — CID 533617

IUPAC1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate
SMILESCCOC(=O)C(=NOC)C(=O)OC
InChIInChI=1S/C7H11NO5/c1-4-13-7(10)5(8-12-3)6(9)11-2/h4H2,1-3H3
InChIKeySCHSPILZFJKGQZ-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.28
Rot. Bonds4

About 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate

1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate (PubChem CID 533617) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate
PubChem CID533617
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate
SMILESCCOC(=O)C(=NOC)C(=O)OC
InChIInChI=1S/C7H11NO5/c1-4-13-7(10)5(8-12-3)6(9)11-2/h4H2,1-3H3
InChIKeySCHSPILZFJKGQZ-UHFFFAOYSA-N
XLogP-0.28
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.28
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 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate (CID 533617) is 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate is CCOC(=O)C(=NOC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate?
The InChIKey is SCHSPILZFJKGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-4-13-7(10)5(8-12-3)6(9)11-2/h4H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate?
1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate has a molecular weight of 189.17 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-methoxyiminopropanedioate is sourced from PubChem (CID 533617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).