potassium 2,2-dinitroacetate

C2HKN2O6 — CID 23331485

IUPACpotassium 2,2-dinitroacetate
SMILESO=C([O-])C([N+](=O)[O-])[N+](=O)[O-].[K+]
InChIInChI=1S/C2H2N2O6.K/c5-2(6)1(3(7)8)4(9)10;/h1H,(H,5,6);/q;+1/p-1
InChIKeyXSTDPOQBUQUNER-UHFFFAOYSA-M
MW188.14 g/mol
LogP-5.38
Rot. Bonds3

About potassium 2,2-dinitroacetate

potassium 2,2-dinitroacetate (PubChem CID 23331485) has the molecular formula C2HKN2O6 and a molecular weight of 188.14 g/mol. Its IUPAC name is potassium 2,2-dinitroacetate.

Molecular Properties

Compound Namepotassium 2,2-dinitroacetate
PubChem CID23331485
Molecular FormulaC2HKN2O6
Molecular Weight188.14 g/mol
Exact Mass187.95
IUPAC Namepotassium 2,2-dinitroacetate
SMILESO=C([O-])C([N+](=O)[O-])[N+](=O)[O-].[K+]
InChIInChI=1S/C2H2N2O6.K/c5-2(6)1(3(7)8)4(9)10;/h1H,(H,5,6);/q;+1/p-1
InChIKeyXSTDPOQBUQUNER-UHFFFAOYSA-M
XLogP-5.38
TPSA126.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 5-5.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze potassium 2,2-dinitroacetate 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;carbanide;2,2-dinitroacetic acid
CID 88776833
oxalate nitrate
CID 22623470
dipotassium;barium(2+);carbonate;dinitrate
CID 174817576
azanium;potassium;hydrogen carbonate;nitrate
CID 161270012
tetrapotassium;octakis(cadmium(2+));oxalate
CID 173357268
dicalcium;carbonate;dinitrate
CID 19782802
dibismuth;carbonate;nitrate
CID 160867424
bis(manganese(2+));carbonate;nitrate
CID 162081205
tripentacontapotassium;pentakis(nitric acid)
CID 173441316
potassium;sodium;acetate;nitrate;trihydrate
CID 171618284
manganese(2+);nickel(2+);carbonate;nitrate
CID 18466416
calcium;sodium;carbonate;nitrate
CID 158157140

Frequently Asked Questions

What is the IUPAC name of potassium 2,2-dinitroacetate?
The IUPAC name of potassium 2,2-dinitroacetate (CID 23331485) is potassium 2,2-dinitroacetate.
What is the SMILES notation for potassium 2,2-dinitroacetate?
The canonical SMILES for potassium 2,2-dinitroacetate is O=C([O-])C([N+](=O)[O-])[N+](=O)[O-].[K+].
What is the InChIKey of potassium 2,2-dinitroacetate?
The InChIKey is XSTDPOQBUQUNER-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H2N2O6.K/c5-2(6)1(3(7)8)4(9)10;/h1H,(H,5,6);/q;+1/p-1.
What are the key properties of potassium 2,2-dinitroacetate?
potassium 2,2-dinitroacetate has a molecular weight of 188.14 g/mol, XLogP of -5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,2-dinitroacetate is sourced from PubChem (CID 23331485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).