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

C5H6KNO3 — CID 21344726

IUPACpotassium 2-cyano-3-methoxy-3-oxopropan-1-olate
SMILESCOC(=O)C(C#N)C[O-].[K+]
InChIInChI=1S/C5H6NO3.K/c1-9-5(8)4(2-6)3-7;/h4H,3H2,1H3;/q-1;+1
InChIKeyQECRETXUWJLBRU-UHFFFAOYSA-N
MW167.20 g/mol
LogP-4.34
Rot. Bonds2

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

potassium 2-cyano-3-methoxy-3-oxopropan-1-olate (PubChem CID 21344726) has the molecular formula C5H6KNO3 and a molecular weight of 167.20 g/mol. Its IUPAC name is potassium 2-cyano-3-methoxy-3-oxopropan-1-olate.

Molecular Properties

Compound Namepotassium 2-cyano-3-methoxy-3-oxopropan-1-olate
PubChem CID21344726
Molecular FormulaC5H6KNO3
Molecular Weight167.20 g/mol
Exact Mass167.00
IUPAC Namepotassium 2-cyano-3-methoxy-3-oxopropan-1-olate
SMILESCOC(=O)C(C#N)C[O-].[K+]
InChIInChI=1S/C5H6NO3.K/c1-9-5(8)4(2-6)3-7;/h4H,3H2,1H3;/q-1;+1
InChIKeyQECRETXUWJLBRU-UHFFFAOYSA-N
XLogP-4.34
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.20
LogP ≤ 5-4.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze potassium 2-cyano-3-methoxy-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-ethoxy-3-oxopropan-1-olate
CID 21019425
methyl 2-cyano-3-methoxypropanoate
CID 88578090
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
methyl 5-bromo-2-cyanopentanoate
CID 101369397
methyl 3-(aziridin-1-yl)-2-cyanopropanoate
CID 57033224
methyl (E)-6-acetyloxy-2-cyanohex-4-enoate
CID 102440535
methyl 2-cyanohept-6-ynoate
CID 15179027
methyl 2,2-dicyanoacetate
CID 10931428
methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate
CID 129433831
methyl 2-cyanohept-6-enoate
CID 15363749
methyl 2-cyano-6-methylideneoct-7-ynoate
CID 11263988
methyl 2-cyano-3-(2-fluorophenyl)propanoate
CID 70700074

Frequently Asked Questions

What is the IUPAC name of potassium 2-cyano-3-methoxy-3-oxopropan-1-olate?
The IUPAC name of potassium 2-cyano-3-methoxy-3-oxopropan-1-olate (CID 21344726) is potassium 2-cyano-3-methoxy-3-oxopropan-1-olate.
What is the SMILES notation for potassium 2-cyano-3-methoxy-3-oxopropan-1-olate?
The canonical SMILES for potassium 2-cyano-3-methoxy-3-oxopropan-1-olate is COC(=O)C(C#N)C[O-].[K+].
What is the InChIKey of potassium 2-cyano-3-methoxy-3-oxopropan-1-olate?
The InChIKey is QECRETXUWJLBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6NO3.K/c1-9-5(8)4(2-6)3-7;/h4H,3H2,1H3;/q-1;+1.
What are the key properties of potassium 2-cyano-3-methoxy-3-oxopropan-1-olate?
potassium 2-cyano-3-methoxy-3-oxopropan-1-olate has a molecular weight of 167.20 g/mol, XLogP of -4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-cyano-3-methoxy-3-oxopropan-1-olate is sourced from PubChem (CID 21344726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).