diethyl 2-hydroxyiminopropanedioate

C7H11NO5 — CID 6399380

IUPACdiethyl 2-hydroxyiminopropanedioate
SMILESCCOC(=O)C(=NO)C(=O)OCC
InChIInChI=1S/C7H11NO5/c1-3-12-6(9)5(8-11)7(10)13-4-2/h11H,3-4H2,1-2H3
InChIKeyQOPCUMZEDYLUDO-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.06
Rot. Bonds4

About diethyl 2-hydroxyiminopropanedioate

diethyl 2-hydroxyiminopropanedioate (PubChem CID 6399380) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is diethyl 2-hydroxyiminopropanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxyiminopropanedioate
PubChem CID6399380
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Namediethyl 2-hydroxyiminopropanedioate
SMILESCCOC(=O)C(=NO)C(=O)OCC
InChIInChI=1S/C7H11NO5/c1-3-12-6(9)5(8-11)7(10)13-4-2/h11H,3-4H2,1-2H3
InChIKeyQOPCUMZEDYLUDO-UHFFFAOYSA-N
XLogP-0.06
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
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': 'oxime_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 diethyl 2-hydroxyiminopropanedioate?
The IUPAC name of diethyl 2-hydroxyiminopropanedioate (CID 6399380) is diethyl 2-hydroxyiminopropanedioate.
What is the SMILES notation for diethyl 2-hydroxyiminopropanedioate?
The canonical SMILES for diethyl 2-hydroxyiminopropanedioate is CCOC(=O)C(=NO)C(=O)OCC.
What is the InChIKey of diethyl 2-hydroxyiminopropanedioate?
The InChIKey is QOPCUMZEDYLUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-3-12-6(9)5(8-11)7(10)13-4-2/h11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-hydroxyiminopropanedioate?
diethyl 2-hydroxyiminopropanedioate has a molecular weight of 189.17 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxyiminopropanedioate is sourced from PubChem (CID 6399380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).