trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide

C8H9BF3N2O- — CID 106746486

IUPACtrifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C8H9BF3N2O/c1-6-3-8(15)14(13-4-6)5-7(2)9(10,11)12/h3-4H,2,5H2,1H3/q-1
InChIKeyCRJJTTMVTVGFEZ-UHFFFAOYSA-N
MW216.98 g/mol
LogP1.49
Rot. Bonds3

About trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide

trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746486) has the molecular formula C8H9BF3N2O- and a molecular weight of 216.98 g/mol. Its IUPAC name is trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746486
Molecular FormulaC8H9BF3N2O-
Molecular Weight216.98 g/mol
Exact Mass217.08
IUPAC Nametrifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncc(C)cc1=O)[B-](F)(F)F
InChIInChI=1S/C8H9BF3N2O/c1-6-3-8(15)14(13-4-6)5-7(2)9(10,11)12/h3-4H,2,5H2,1H3/q-1
InChIKeyCRJJTTMVTVGFEZ-UHFFFAOYSA-N
XLogP1.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.98
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-2,3-dihydropyridazin-3-one
CID 12200173
2-Tert-butyl-5-(trifluoromethyl)pyridazin-3-one
CID 167172098
Trifluoro-[(4-methyl-6-oxopyridazin-1-yl)methyl]boranuide
CID 106549182
3-[4-(Dimethylamino)-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746470
3-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746478
2-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
2-(2,2-Difluoroethyl)-5-methylpyridazin-3-one
CID 130636814
2-(3-Fluorobutyl)-5-methylpyridazin-3-one
CID 131183205
Potassium trifluoro({[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]methyl})boranuide
CID 164645172
Trifluoro-[[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]methyl]boranuide
CID 164645173
2-Ethyl-5-methyl-2,3-dihydropyridazin-3-one
CID 124252037
5-Methyl-2-(propan-2-yl)-2,3-dihydropyridazin-3-one
CID 125451803

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide (CID 106746486) is trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide is C=C(Cn1ncc(C)cc1=O)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is CRJJTTMVTVGFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF3N2O/c1-6-3-8(15)14(13-4-6)5-7(2)9(10,11)12/h3-4H,2,5H2,1H3/q-1.
What are the key properties of trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 216.98 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(4-methyl-6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).