potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate

C6H8KNO3 — CID 21019425

IUPACpotassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
SMILESCCOC(=O)C(C#N)C[O-].[K+]
InChIInChI=1S/C6H8NO3.K/c1-2-10-6(9)5(3-7)4-8;/h5H,2,4H2,1H3;/q-1;+1
InChIKeyLKRWXXFAJSUMKI-UHFFFAOYSA-N
MW181.23 g/mol
LogP-3.95
Rot. Bonds3

About potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate

potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate (PubChem CID 21019425) has the molecular formula C6H8KNO3 and a molecular weight of 181.23 g/mol. Its IUPAC name is potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate.

Molecular Properties

Compound Namepotassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
PubChem CID21019425
Molecular FormulaC6H8KNO3
Molecular Weight181.23 g/mol
Exact Mass181.01
IUPAC Namepotassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
SMILESCCOC(=O)C(C#N)C[O-].[K+]
InChIInChI=1S/C6H8NO3.K/c1-2-10-6(9)5(3-7)4-8;/h5H,2,4H2,1H3;/q-1;+1
InChIKeyLKRWXXFAJSUMKI-UHFFFAOYSA-N
XLogP-3.95
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 5-3.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate 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-cyano-3-methoxy-3-oxopropan-1-olate
CID 21344726
diethyl 2,4-dicyanopentanedioate
CID 15932776
diethyl (2R)-2-cyanopentanedioate
CID 51381364
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
ethyl (2R)-2-cyano-4,4-diethoxybutanoate
CID 40640298
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592
ethyl 2-cyano-5-oxopentanoate
CID 15888400
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
ethyl 2-cyano-4-prop-2-enoxybutanoate
CID 165355863
5-cyano-6-ethoxy-6-oxohexanoic acid
CID 175412793

Frequently Asked Questions

What is the IUPAC name of potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate?
The IUPAC name of potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate (CID 21019425) is potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate.
What is the SMILES notation for potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate?
The canonical SMILES for potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate is CCOC(=O)C(C#N)C[O-].[K+].
What is the InChIKey of potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate?
The InChIKey is LKRWXXFAJSUMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO3.K/c1-2-10-6(9)5(3-7)4-8;/h5H,2,4H2,1H3;/q-1;+1.
What are the key properties of potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate?
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate has a molecular weight of 181.23 g/mol, XLogP of -3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate is sourced from PubChem (CID 21019425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).