azanium 2-ethoxy-2-oxoacetate

C4H9NO4 — CID 141289359

IUPACazanium 2-ethoxy-2-oxoacetate
SMILESCCOC(=O)C(=O)[O-].[NH4+]
InChIInChI=1S/C4H6O4.H3N/c1-2-8-4(7)3(5)6;/h2H2,1H3,(H,5,6);1H3
InChIKeyQSVIMNLNRDDHDG-UHFFFAOYSA-N
MW135.12 g/mol
LogP-1.32
Rot. Bonds1

About azanium 2-ethoxy-2-oxoacetate

azanium 2-ethoxy-2-oxoacetate (PubChem CID 141289359) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is azanium 2-ethoxy-2-oxoacetate.

Molecular Properties

Compound Nameazanium 2-ethoxy-2-oxoacetate
PubChem CID141289359
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Nameazanium 2-ethoxy-2-oxoacetate
SMILESCCOC(=O)C(=O)[O-].[NH4+]
InChIInChI=1S/C4H6O4.H3N/c1-2-8-4(7)3(5)6;/h2H2,1H3,(H,5,6);1H3
InChIKeyQSVIMNLNRDDHDG-UHFFFAOYSA-N
XLogP-1.32
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze azanium 2-ethoxy-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 2-ethoxy-2-oxoacetate
CID 23678856
CID 159370772
CID 159370772
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
sodium 3-ethoxy-3-oxoprop-1-en-2-olate
CID 87313714
(E)-3,4-diethoxy-4-oxobut-2-en-2-olate
CID 54690084
ethyl 2-oxo(213C)propanoate
CID 71309469
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
potassium 2-nonoxy-2-oxoacetate
CID 102118471
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
CID 159689459
CID 159689459
ethyl 2-iodo-2-oxoacetate
CID 13205341
diethyl oxalate;ethyl acetate
CID 160900883

Frequently Asked Questions

What is the IUPAC name of azanium 2-ethoxy-2-oxoacetate?
The IUPAC name of azanium 2-ethoxy-2-oxoacetate (CID 141289359) is azanium 2-ethoxy-2-oxoacetate.
What is the SMILES notation for azanium 2-ethoxy-2-oxoacetate?
The canonical SMILES for azanium 2-ethoxy-2-oxoacetate is CCOC(=O)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-ethoxy-2-oxoacetate?
The InChIKey is QSVIMNLNRDDHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.H3N/c1-2-8-4(7)3(5)6;/h2H2,1H3,(H,5,6);1H3.
What are the key properties of azanium 2-ethoxy-2-oxoacetate?
azanium 2-ethoxy-2-oxoacetate has a molecular weight of 135.12 g/mol, XLogP of -1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-ethoxy-2-oxoacetate is sourced from PubChem (CID 141289359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).