2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium

C12H20Cl2N3O+ — CID 1040543

IUPAC2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H20Cl2N3O/c1-4-17(5-2,6-3)8-7-16-12(18)11(14)10(13)9-15-16/h9H,4-8H2,1-3H3/q+1
InChIKeyBRQUUROFSOIBIL-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.43
Rot. Bonds6

About 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium

2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium (PubChem CID 1040543) has the molecular formula C12H20Cl2N3O+ and a molecular weight of 293.22 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium
PubChem CID1040543
Molecular FormulaC12H20Cl2N3O+
Molecular Weight293.22 g/mol
Exact Mass292.10
IUPAC Name2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H20Cl2N3O/c1-4-17(5-2,6-3)8-7-16-12(18)11(14)10(13)9-15-16/h9H,4-8H2,1-3H3/q+1
InChIKeyBRQUUROFSOIBIL-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium?
The IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium (CID 1040543) is 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium is CC[N+](CC)(CC)CCn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium?
The InChIKey is BRQUUROFSOIBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2N3O/c1-4-17(5-2,6-3)8-7-16-12(18)11(14)10(13)9-15-16/h9H,4-8H2,1-3H3/q+1.
What are the key properties of 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium?
2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium has a molecular weight of 293.22 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyridazin-1-yl)ethyl-triethylazanium is sourced from PubChem (CID 1040543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).