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

C5H5BF3N2O- — CID 63703091

IUPACtrifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide
SMILESO=c1cccnn1C[B-](F)(F)F
InChIInChI=1S/C5H5BF3N2O/c7-6(8,9)4-11-5(12)2-1-3-10-11/h1-3H,4H2/q-1
InChIKeyFWJOWCPTZVVRAS-UHFFFAOYSA-N
MW176.91 g/mol
LogP0.63
Rot. Bonds2

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

trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide (PubChem CID 63703091) has the molecular formula C5H5BF3N2O- and a molecular weight of 176.91 g/mol. Its IUPAC name is trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide
PubChem CID63703091
Molecular FormulaC5H5BF3N2O-
Molecular Weight176.91 g/mol
Exact Mass177.05
IUPAC Nametrifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide
SMILESO=c1cccnn1C[B-](F)(F)F
InChIInChI=1S/C5H5BF3N2O/c7-6(8,9)4-11-5(12)2-1-3-10-11/h1-3H,4H2/q-1
InChIKeyFWJOWCPTZVVRAS-UHFFFAOYSA-N
XLogP0.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.91
LogP ≤ 50.63
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-Methylpyridazin-3(2H)-one
CID 12200169
3(2H)-Pyridazinone, 2-(2-propenyl)-
CID 12237248
2-Vinyl-3-pyridazone
CID 12346431
2-(2,2,2-Trifluoroethyl)-2,3-dihydropyridazin-3-one
CID 91321894
2-(Fluoromethyl)pyridazin-3-one
CID 140988504
2-(2-Fluoroethyl)pyridazin-3-one
CID 173672755
2-(1,2,2-Trifluoroethyl)pyridazin-3-one
CID 174406516
2-(Trifluoromethyl)pyridazin-3-one;hydrochloride
CID 176045173
2-(2,2,2-Trifluoroethyl)pyridazin-3-one;hydrochloride
CID 176084472
Trifluoro-[(4-methyl-6-oxopyridazin-1-yl)methyl]boranuide
CID 106549182
Trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
CID 106746376
2-Methylpyridazin-3-one;hydrochloride
CID 23018228

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide (CID 63703091) is trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide is O=c1cccnn1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide?
The InChIKey is FWJOWCPTZVVRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BF3N2O/c7-6(8,9)4-11-5(12)2-1-3-10-11/h1-3H,4H2/q-1.
What are the key properties of trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide?
trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide has a molecular weight of 176.91 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(6-oxopyridazin-1-yl)methyl]boranuide is sourced from PubChem (CID 63703091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).