dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate

C9H13NO7 — CID 12592311

IUPACdimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate
SMILESCCOC(=O)CON=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H13NO7/c1-4-16-6(11)5-17-10-7(8(12)14-2)9(13)15-3/h4-5H2,1-3H3
InChIKeyXGDJNNWMMNTNCM-UHFFFAOYSA-N
MW247.20 g/mol
LogP-0.73
Rot. Bonds6

About dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate

dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate (PubChem CID 12592311) has the molecular formula C9H13NO7 and a molecular weight of 247.20 g/mol. Its IUPAC name is dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate
PubChem CID12592311
Molecular FormulaC9H13NO7
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Namedimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate
SMILESCCOC(=O)CON=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H13NO7/c1-4-16-6(11)5-17-10-7(8(12)14-2)9(13)15-3/h4-5H2,1-3H3
InChIKeyXGDJNNWMMNTNCM-UHFFFAOYSA-N
XLogP-0.73
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Diethyl (hydroxyimino)malonate
CID 6399380
Diethyl 2-(methoxyimino)malonate
CID 533643
Propanedioic acid, (ethoxyimino)-, dimethyl ester
CID 582108
Propanedioic acid, (methoxyimino)-, ethyl methyl ester, (Z)-
CID 533617
Bis-(ethoxycarbonyl)methoxymethyloxyiminomethane
CID 542149
Propanedioic acid, (ethoxyimino)-, diethyl ester
CID 583575
Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane
CID 9601335
Propanedioic acid, [(acetyloxy)imino]-, diethyl ester
CID 1896730
Diethyl 2-ethoxycarbonyloxyiminomalonate
CID 20567995
Dibutyl 2-butoxyiminopropanedioate
CID 22104797
1-O-ethyl 3-O-methyl (2E)-2-hydroxyiminopropanedioate
CID 25916050
Potassium diethyl 2-oxidoiminopropanedioate
CID 59360865

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate?
The IUPAC name of dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate (CID 12592311) is dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate.
What is the SMILES notation for dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate?
The canonical SMILES for dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate is CCOC(=O)CON=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate?
The InChIKey is XGDJNNWMMNTNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO7/c1-4-16-6(11)5-17-10-7(8(12)14-2)9(13)15-3/h4-5H2,1-3H3.
What are the key properties of dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate?
dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate has a molecular weight of 247.20 g/mol, XLogP of -0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-ethoxy-2-oxoethoxy)iminopropanedioate is sourced from PubChem (CID 12592311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).