2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione

C11H7F3N2O2 — CID 620568

IUPAC2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8(6-7)16-10(18)5-4-9(17)15-16/h1-6H,(H,15,17)
InChIKeyDBAHMNGRXMJPSK-UHFFFAOYSA-N
MW256.18 g/mol
LogP1.54
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione

2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione (PubChem CID 620568) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
PubChem CID620568
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8(6-7)16-10(18)5-4-9(17)15-16/h1-6H,(H,15,17)
InChIKeyDBAHMNGRXMJPSK-UHFFFAOYSA-N
XLogP1.54
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione (CID 620568) is 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(-c2cccc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione?
The InChIKey is DBAHMNGRXMJPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)7-2-1-3-8(6-7)16-10(18)5-4-9(17)15-16/h1-6H,(H,15,17).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione?
2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione has a molecular weight of 256.18 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 620568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).