potassium diethyl 2-oxidoiminopropanedioate

C7H10KNO5 — CID 59360865

IUPACpotassium diethyl 2-oxidoiminopropanedioate
SMILESCCOC(=O)C(=N[O-])C(=O)OCC.[K+]
InChIInChI=1S/C7H11NO5.K/c1-3-12-6(9)5(8-11)7(10)13-4-2;/h11H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyJNFWLVZKSDJPDS-UHFFFAOYSA-M
MW227.26 g/mol
LogP-2.94
Rot. Bonds4

About potassium diethyl 2-oxidoiminopropanedioate

potassium diethyl 2-oxidoiminopropanedioate (PubChem CID 59360865) has the molecular formula C7H10KNO5 and a molecular weight of 227.26 g/mol. Its IUPAC name is potassium diethyl 2-oxidoiminopropanedioate.

Molecular Properties

Compound Namepotassium diethyl 2-oxidoiminopropanedioate
PubChem CID59360865
Molecular FormulaC7H10KNO5
Molecular Weight227.26 g/mol
Exact Mass227.02
IUPAC Namepotassium diethyl 2-oxidoiminopropanedioate
SMILESCCOC(=O)C(=N[O-])C(=O)OCC.[K+]
InChIInChI=1S/C7H11NO5.K/c1-3-12-6(9)5(8-11)7(10)13-4-2;/h11H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyJNFWLVZKSDJPDS-UHFFFAOYSA-M
XLogP-2.94
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-2.94
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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Diethyl (hydroxyimino)malonate
CID 6399380
Dimethyl 2-(hydroxyimino)malonate
CID 6399477
Propanedioic acid, (methoxyimino)-, dimethyl ester
CID 547934
Diethyl 2-(methoxyimino)malonate
CID 533643
Diethyl 2-diazomalonate
CID 3296813
N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide
CID 86182346
1,3-Diethyl 2-iminopropanedioate
CID 14145874
Diethyl iminomalonate hydrochloride
CID 14145875
Dimethyl 2-(2,2-difluoroethoxyimino)propanedioate
CID 21746215
Dimethyl 2-(2-fluoroethoxyimino)propanedioate
CID 21746223
Dimethyl 2-(fluoromethoxyimino)propanedioate
CID 139788951
Propanedioic acid, (ethoxyimino)-, dimethyl ester
CID 582108

Frequently Asked Questions

What is the IUPAC name of potassium diethyl 2-oxidoiminopropanedioate?
The IUPAC name of potassium diethyl 2-oxidoiminopropanedioate (CID 59360865) is potassium diethyl 2-oxidoiminopropanedioate.
What is the SMILES notation for potassium diethyl 2-oxidoiminopropanedioate?
The canonical SMILES for potassium diethyl 2-oxidoiminopropanedioate is CCOC(=O)C(=N[O-])C(=O)OCC.[K+].
What is the InChIKey of potassium diethyl 2-oxidoiminopropanedioate?
The InChIKey is JNFWLVZKSDJPDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11NO5.K/c1-3-12-6(9)5(8-11)7(10)13-4-2;/h11H,3-4H2,1-2H3;/q;+1/p-1.
What are the key properties of potassium diethyl 2-oxidoiminopropanedioate?
potassium diethyl 2-oxidoiminopropanedioate has a molecular weight of 227.26 g/mol, XLogP of -2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium diethyl 2-oxidoiminopropanedioate is sourced from PubChem (CID 59360865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).