diethyl 2-methyliminopropanedioate

C8H13NO4 — CID 86205419

IUPACdiethyl 2-methyliminopropanedioate
SMILESCCOC(=O)C(=NC)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-12-7(10)6(9-3)8(11)13-5-2/h4-5H2,1-3H3
InChIKeyXSDUXRNFHNSPDG-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.18
Rot. Bonds4

About diethyl 2-methyliminopropanedioate

diethyl 2-methyliminopropanedioate (PubChem CID 86205419) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is diethyl 2-methyliminopropanedioate.

Molecular Properties

Compound Namediethyl 2-methyliminopropanedioate
PubChem CID86205419
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namediethyl 2-methyliminopropanedioate
SMILESCCOC(=O)C(=NC)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-12-7(10)6(9-3)8(11)13-5-2/h4-5H2,1-3H3
InChIKeyXSDUXRNFHNSPDG-UHFFFAOYSA-N
XLogP0.18
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethoxy-2-methyliminoacetate
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ethyl (2Z)-2-hydroxyimino-3-methylbut-3-enoate
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ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate
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ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
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ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2-iodo-2-oxoacetate
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diethyl oxalate;ethyl acetate
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potassium 2-ethoxy-2-oxoacetate
CID 23678856
CID 159689459
CID 159689459

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyliminopropanedioate?
The IUPAC name of diethyl 2-methyliminopropanedioate (CID 86205419) is diethyl 2-methyliminopropanedioate.
What is the SMILES notation for diethyl 2-methyliminopropanedioate?
The canonical SMILES for diethyl 2-methyliminopropanedioate is CCOC(=O)C(=NC)C(=O)OCC.
What is the InChIKey of diethyl 2-methyliminopropanedioate?
The InChIKey is XSDUXRNFHNSPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-12-7(10)6(9-3)8(11)13-5-2/h4-5H2,1-3H3.
What are the key properties of diethyl 2-methyliminopropanedioate?
diethyl 2-methyliminopropanedioate has a molecular weight of 187.19 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyliminopropanedioate is sourced from PubChem (CID 86205419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).