1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone

C17H19ClNO+ — CID 3743152

IUPAC1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2ccccc2Cl)cc1
InChIInChI=1S/C17H19ClNO/c1-17(2,3)14-9-7-13(8-10-14)15(20)12-19-11-5-4-6-16(19)18/h4-11H,12H2,1-3H3/q+1
InChIKeyLOKGAZGMIJLEAQ-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.81
Rot. Bonds3

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

1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone (PubChem CID 3743152) has the molecular formula C17H19ClNO+ and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
PubChem CID3743152
Molecular FormulaC17H19ClNO+
Molecular Weight288.80 g/mol
Exact Mass288.11
IUPAC Name1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2ccccc2Cl)cc1
InChIInChI=1S/C17H19ClNO/c1-17(2,3)14-9-7-13(8-10-14)15(20)12-19-11-5-4-6-16(19)18/h4-11H,12H2,1-3H3/q+1
InChIKeyLOKGAZGMIJLEAQ-UHFFFAOYSA-N
XLogP3.81
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(2-chloropyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone (CID 3743152) is 1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone is CC(C)(C)c1ccc(C(=O)C[n+]2ccccc2Cl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone?
The InChIKey is LOKGAZGMIJLEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClNO/c1-17(2,3)14-9-7-13(8-10-14)15(20)12-19-11-5-4-6-16(19)18/h4-11H,12H2,1-3H3/q+1.
What are the key properties of 1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone?
1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone has a molecular weight of 288.80 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 3743152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).