1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone

C16H18ClN2O+ — CID 88819329

IUPAC1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2cccc(Cl)n2)cc1
InChIInChI=1S/C16H18ClN2O/c1-16(2,3)13-8-6-12(7-9-13)14(20)11-19-10-4-5-15(17)18-19/h4-10H,11H2,1-3H3/q+1
InChIKeyNOCNQTNJOQLFPE-UHFFFAOYSA-N
MW289.79 g/mol
LogP3.20
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone

1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone (PubChem CID 88819329) has the molecular formula C16H18ClN2O+ and a molecular weight of 289.79 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone
PubChem CID88819329
Molecular FormulaC16H18ClN2O+
Molecular Weight289.79 g/mol
Exact Mass289.11
IUPAC Name1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2cccc(Cl)n2)cc1
InChIInChI=1S/C16H18ClN2O/c1-16(2,3)13-8-6-12(7-9-13)14(20)11-19-10-4-5-15(17)18-19/h4-10H,11H2,1-3H3/q+1
InChIKeyNOCNQTNJOQLFPE-UHFFFAOYSA-N
XLogP3.20
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone (CID 88819329) is 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone is CC(C)(C)c1ccc(C(=O)C[n+]2cccc(Cl)n2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone?
The InChIKey is NOCNQTNJOQLFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN2O/c1-16(2,3)13-8-6-12(7-9-13)14(20)11-19-10-4-5-15(17)18-19/h4-10H,11H2,1-3H3/q+1.
What are the key properties of 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone?
1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone has a molecular weight of 289.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(3-chloropyridazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 88819329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).