potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide

C6H7BF3KN2O2 — CID 105062249

IUPACpotassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide
SMILESCOc1ccc(=O)n(C[B-](F)(F)F)n1.[K+]
InChIInChI=1S/C6H7BF3N2O2.K/c1-14-5-2-3-6(13)12(11-5)4-7(8,9)10;/h2-3H,4H2,1H3;/q-1;+1
InChIKeyKOIOMGAPWKMIQJ-UHFFFAOYSA-N
MW246.04 g/mol
LogP-2.36
Rot. Bonds3

About potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide

potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide (PubChem CID 105062249) has the molecular formula C6H7BF3KN2O2 and a molecular weight of 246.04 g/mol. Its IUPAC name is potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide
PubChem CID105062249
Molecular FormulaC6H7BF3KN2O2
Molecular Weight246.04 g/mol
Exact Mass246.02
IUPAC Namepotassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide
SMILESCOc1ccc(=O)n(C[B-](F)(F)F)n1.[K+]
InChIInChI=1S/C6H7BF3N2O2.K/c1-14-5-2-3-6(13)12(11-5)4-7(8,9)10;/h2-3H,4H2,1H3;/q-1;+1
InChIKeyKOIOMGAPWKMIQJ-UHFFFAOYSA-N
XLogP-2.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.04
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide (CID 105062249) is potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide is COc1ccc(=O)n(C[B-](F)(F)F)n1.[K+].
What is the InChIKey of potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide?
The InChIKey is KOIOMGAPWKMIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BF3N2O2.K/c1-14-5-2-3-6(13)12(11-5)4-7(8,9)10;/h2-3H,4H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide?
potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide has a molecular weight of 246.04 g/mol, XLogP of -2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(3-methoxy-6-oxopyridazin-1-yl)methyl]boranuide is sourced from PubChem (CID 105062249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).