1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone

C16H14NO+ — CID 13412718

IUPAC1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
SMILESCC#Cc1cccc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C16H14NO/c1-2-8-15-11-6-7-12-17(15)13-16(18)14-9-4-3-5-10-14/h3-7,9-12H,13H2,1H3/q+1
InChIKeyTTYMZMWHXIDUQG-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.23
Rot. Bonds3

About 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone

1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone (PubChem CID 13412718) has the molecular formula C16H14NO+ and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
PubChem CID13412718
Molecular FormulaC16H14NO+
Molecular Weight236.29 g/mol
Exact Mass236.11
IUPAC Name1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone
SMILESCC#Cc1cccc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C16H14NO/c1-2-8-15-11-6-7-12-17(15)13-16(18)14-9-4-3-5-10-14/h3-7,9-12H,13H2,1H3/q+1
InChIKeyTTYMZMWHXIDUQG-UHFFFAOYSA-N
XLogP2.23
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 12747341
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
1-phenyl-2-[2-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]ethanone
CID 2298833
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135683473

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone (CID 13412718) is 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone is CC#Cc1cccc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone?
The InChIKey is TTYMZMWHXIDUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO/c1-2-8-15-11-6-7-12-17(15)13-16(18)14-9-4-3-5-10-14/h3-7,9-12H,13H2,1H3/q+1.
What are the key properties of 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone?
1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone has a molecular weight of 236.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2-prop-1-ynylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 13412718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).