2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one

C8H10AlF3N2O — CID 162577241

IUPAC2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESCCc1c(C(F)(F)F)c(C)nn([AlH2])c1=O
InChIInChI=1S/C8H9F3N2O.Al.2H/c1-3-5-6(8(9,10)11)4(2)12-13-7(5)14;;;/h3H2,1-2H3,(H,13,14);;;/q;+1;;/p-1
InChIKeyCCTCAYBKLSCXMI-UHFFFAOYSA-M
MW234.16 g/mol
LogP0.53
Rot. Bonds1

About 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one

2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 162577241) has the molecular formula C8H10AlF3N2O and a molecular weight of 234.16 g/mol. Its IUPAC name is 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID162577241
Molecular FormulaC8H10AlF3N2O
Molecular Weight234.16 g/mol
Exact Mass234.06
IUPAC Name2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESCCc1c(C(F)(F)F)c(C)nn([AlH2])c1=O
InChIInChI=1S/C8H9F3N2O.Al.2H/c1-3-5-6(8(9,10)11)4(2)12-13-7(5)14;;;/h3H2,1-2H3,(H,13,14);;;/q;+1;;/p-1
InChIKeyCCTCAYBKLSCXMI-UHFFFAOYSA-M
XLogP0.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one (CID 162577241) is 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one is CCc1c(C(F)(F)F)c(C)nn([AlH2])c1=O.
What is the InChIKey of 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is CCTCAYBKLSCXMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9F3N2O.Al.2H/c1-3-5-6(8(9,10)11)4(2)12-13-7(5)14;;;/h3H2,1-2H3,(H,13,14);;;/q;+1;;/p-1.
What are the key properties of 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one?
2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 234.16 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-alumanyl-4-ethyl-6-methyl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 162577241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).