potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate

C9H12KN2O4+ — CID 159260548

IUPACpotassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OC.[C-]#[N+]CC(=O)OCC.[K+]
InChIInChI=1S/C5H7NO2.C4H5NO2.K/c1-3-8-5(7)4-6-2;1-5-3-4(6)7-2;/h3-4H2,1H3;3H2,2H3;/q;;+1
InChIKeyWYMZWCQNZHQTST-UHFFFAOYSA-N
MW251.30 g/mol
LogP-2.45
Rot. Bonds3

About potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate

potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate (PubChem CID 159260548) has the molecular formula C9H12KN2O4+ and a molecular weight of 251.30 g/mol. Its IUPAC name is potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate.

Molecular Properties

Compound Namepotassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate
PubChem CID159260548
Molecular FormulaC9H12KN2O4+
Molecular Weight251.30 g/mol
Exact Mass251.04
IUPAC Namepotassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OC.[C-]#[N+]CC(=O)OCC.[K+]
InChIInChI=1S/C5H7NO2.C4H5NO2.K/c1-3-8-5(7)4-6-2;1-5-3-4(6)7-2;/h3-4H2,1H3;3H2,2H3;/q;;+1
InChIKeyWYMZWCQNZHQTST-UHFFFAOYSA-N
XLogP-2.45
TPSA61.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate 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

diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
potassium;diethyl propanedioate;sulfanide
CID 159289328
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
4-O-ethyl 1-O-methyl butanedioate
CID 522068
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
butane;diethyl propanedioate
CID 87110467
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid
CID 91089518
ethyl 3-(2-isocyanoethylamino)propanoate
CID 123252749
ethyl 3-bromo-3-oxopropanoate
CID 19802399
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate?
The IUPAC name of potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate (CID 159260548) is potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate.
What is the SMILES notation for potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate?
The canonical SMILES for potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate is [C-]#[N+]CC(=O)OC.[C-]#[N+]CC(=O)OCC.[K+].
What is the InChIKey of potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate?
The InChIKey is WYMZWCQNZHQTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2.C4H5NO2.K/c1-3-8-5(7)4-6-2;1-5-3-4(6)7-2;/h3-4H2,1H3;3H2,2H3;/q;;+1.
What are the key properties of potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate?
potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate has a molecular weight of 251.30 g/mol, XLogP of -2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate is sourced from PubChem (CID 159260548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).