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

C7H7BF3N2O- — CID 106746376

IUPACtrifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncccc1=O)[B-](F)(F)F
InChIInChI=1S/C7H7BF3N2O/c1-6(8(9,10)11)5-13-7(14)3-2-4-12-13/h2-4H,1,5H2/q-1
InChIKeyNSSURKUEWUCBFE-UHFFFAOYSA-N
MW202.95 g/mol
LogP1.19
Rot. Bonds3

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

trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746376) has the molecular formula C7H7BF3N2O- and a molecular weight of 202.95 g/mol. Its IUPAC name is trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746376
Molecular FormulaC7H7BF3N2O-
Molecular Weight202.95 g/mol
Exact Mass203.06
IUPAC Nametrifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ncccc1=O)[B-](F)(F)F
InChIInChI=1S/C7H7BF3N2O/c1-6(8(9,10)11)5-13-7(14)3-2-4-12-13/h2-4H,1,5H2/q-1
InChIKeyNSSURKUEWUCBFE-UHFFFAOYSA-N
XLogP1.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.95
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide (CID 106746376) is trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide is C=C(Cn1ncccc1=O)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is NSSURKUEWUCBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF3N2O/c1-6(8(9,10)11)5-13-7(14)3-2-4-12-13/h2-4H,1,5H2/q-1.
What are the key properties of trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 202.95 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(6-oxopyridazin-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).