N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate

C12H8F3N3O — CID 167616904

IUPACN-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)10-5-3-9(4-6-10)11(19)17-18-8-2-1-7-16-18/h1-8H
InChIKeyLWLBNAQTNDHKCU-UHFFFAOYSA-N
MW267.21 g/mol
LogP0.96
Rot. Bonds2

About N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate

N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate (PubChem CID 167616904) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound NameN-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate
PubChem CID167616904
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC NameN-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)10-5-3-9(4-6-10)11(19)17-18-8-2-1-7-16-18/h1-8H
InChIKeyLWLBNAQTNDHKCU-UHFFFAOYSA-N
XLogP0.96
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate (CID 167616904) is N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate is [O-]C(=N[n+]1ccccn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate?
The InChIKey is LWLBNAQTNDHKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c13-12(14,15)10-5-3-9(4-6-10)11(19)17-18-8-2-1-7-16-18/h1-8H.
What are the key properties of N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate?
N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate has a molecular weight of 267.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-1-ium-1-yl-4-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 167616904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).