(3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide

C5H5BF3N2O2- — CID 63702826

IUPAC(3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide
SMILESO=c1ccc(=O)n(C[B-](F)(F)F)[nH]1
InChIInChI=1S/C5H5BF3N2O2/c7-6(8,9)3-11-5(13)2-1-4(12)10-11/h1-2H,3H2,(H,10,12)/q-1
InChIKeySCOLKYDYEMPYGR-UHFFFAOYSA-N
MW192.91 g/mol
LogP-0.08
Rot. Bonds2

About (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide

(3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide (PubChem CID 63702826) has the molecular formula C5H5BF3N2O2- and a molecular weight of 192.91 g/mol. Its IUPAC name is (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide
PubChem CID63702826
Molecular FormulaC5H5BF3N2O2-
Molecular Weight192.91 g/mol
Exact Mass193.04
IUPAC Name(3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide
SMILESO=c1ccc(=O)n(C[B-](F)(F)F)[nH]1
InChIInChI=1S/C5H5BF3N2O2/c7-6(8,9)3-11-5(13)2-1-4(12)10-11/h1-2H,3H2,(H,10,12)/q-1
InChIKeySCOLKYDYEMPYGR-UHFFFAOYSA-N
XLogP-0.08
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.91
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropyl)-1H-pyridazine-3,6-dione
CID 138715279
2-(3-bromo-2,2-dimethylpropyl)-1H-pyridazine-3,6-dione
CID 64995417
2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione
CID 3495098
2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione
CID 105344549
2-[2-(2,5-difluorophenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62019372
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
CID 114014242
2-(thiomorpholin-4-ylmethyl)-1H-pyridazine-3,6-dione
CID 821764
2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione
CID 112646274
2-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62019357
2-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62019528
3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide
CID 24695316
2-(2-nitrobutyl)-1H-pyridazine-3,6-dione
CID 165348101

Frequently Asked Questions

What is the IUPAC name of (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide?
The IUPAC name of (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide (CID 63702826) is (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide?
The canonical SMILES for (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide is O=c1ccc(=O)n(C[B-](F)(F)F)[nH]1.
What is the InChIKey of (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide?
The InChIKey is SCOLKYDYEMPYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BF3N2O2/c7-6(8,9)3-11-5(13)2-1-4(12)10-11/h1-2H,3H2,(H,10,12)/q-1.
What are the key properties of (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide?
(3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide has a molecular weight of 192.91 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dioxo-1H-pyridazin-2-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 63702826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).