potassium 1-nitroethanolate

C2H4KNO3 — CID 101085217

IUPACpotassium 1-nitroethanolate
SMILESCC([O-])[N+](=O)[O-].[K+]
InChIInChI=1S/C2H4NO3.K/c1-2(4)3(5)6;/h2H,1H3;/q-1;+1
InChIKeyOBRGTAXKCNDADR-UHFFFAOYSA-N
MW129.16 g/mol
LogP-4.03
Rot. Bonds1

About potassium 1-nitroethanolate

potassium 1-nitroethanolate (PubChem CID 101085217) has the molecular formula C2H4KNO3 and a molecular weight of 129.16 g/mol. Its IUPAC name is potassium 1-nitroethanolate.

Molecular Properties

Compound Namepotassium 1-nitroethanolate
PubChem CID101085217
Molecular FormulaC2H4KNO3
Molecular Weight129.16 g/mol
Exact Mass128.98
IUPAC Namepotassium 1-nitroethanolate
SMILESCC([O-])[N+](=O)[O-].[K+]
InChIInChI=1S/C2H4NO3.K/c1-2(4)3(5)6;/h2H,1H3;/q-1;+1
InChIKeyOBRGTAXKCNDADR-UHFFFAOYSA-N
XLogP-4.03
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-4.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of potassium 1-nitroethanolate?
The IUPAC name of potassium 1-nitroethanolate (CID 101085217) is potassium 1-nitroethanolate.
What is the SMILES notation for potassium 1-nitroethanolate?
The canonical SMILES for potassium 1-nitroethanolate is CC([O-])[N+](=O)[O-].[K+].
What is the InChIKey of potassium 1-nitroethanolate?
The InChIKey is OBRGTAXKCNDADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4NO3.K/c1-2(4)3(5)6;/h2H,1H3;/q-1;+1.
What are the key properties of potassium 1-nitroethanolate?
potassium 1-nitroethanolate has a molecular weight of 129.16 g/mol, XLogP of -4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-nitroethanolate is sourced from PubChem (CID 101085217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).