dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate

C10H15NO6 — CID 574937

IUPACdimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate
SMILESCCOC(=O)C/N=C/C(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO6/c1-4-17-8(12)6-11-5-7(9(13)15-2)10(14)16-3/h5,7H,4,6H2,1-3H3/b11-5+
InChIKeyTZOQFQWATFGLOB-VZUCSPMQSA-N
MW245.23 g/mol
LogP-0.42
Rot. Bonds6

About dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate

dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate (PubChem CID 574937) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate
PubChem CID574937
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Namedimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate
SMILESCCOC(=O)C/N=C/C(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO6/c1-4-17-8(12)6-11-5-7(9(13)15-2)10(14)16-3/h5,7H,4,6H2,1-3H3/b11-5+
InChIKeyTZOQFQWATFGLOB-VZUCSPMQSA-N
XLogP-0.42
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-methanimidoylpropanedioate
CID 7318917
Dimethyl 2-(methyliminomethyl)propanedioate
CID 90924832
N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
(S)-Methyl 2-isopropyl-4,5-dihydrooxazole-4-carboxylate
CID 45096525
Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
Diethyl 2-(ethylideneamino)propanedioate
CID 57073353
Diethyl 2-(2-cyanopropylideneamino)propanedioate
CID 90879862
Ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
CID 91046606
Diethyl 2-(2-isocyanoethylideneamino)propanedioate
CID 91257182
Diethyl 2-(2-ethoxyethylideneamino)propanedioate
CID 117889929
(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
CID 147236110

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate (CID 574937) is dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate is CCOC(=O)C/N=C/C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
The InChIKey is TZOQFQWATFGLOB-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H15NO6/c1-4-17-8(12)6-11-5-7(9(13)15-2)10(14)16-3/h5,7H,4,6H2,1-3H3/b11-5+.
What are the key properties of dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate?
dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate has a molecular weight of 245.23 g/mol, XLogP of -0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]propanedioate is sourced from PubChem (CID 574937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).