2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide

C12H11IN2O — CID 14068651

IUPAC2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
SMILESO=C(C[n+]1ccccc1)c1ccncc1.[I-]
InChIInChI=1S/C12H11N2O.HI/c15-12(11-4-6-13-7-5-11)10-14-8-2-1-3-9-14;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyMDYLVFFUIWFEEO-UHFFFAOYSA-M
MW326.14 g/mol
LogP-1.74
Rot. Bonds3

About 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide

2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide (PubChem CID 14068651) has the molecular formula C12H11IN2O and a molecular weight of 326.14 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide.

Molecular Properties

Compound Name2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
PubChem CID14068651
Molecular FormulaC12H11IN2O
Molecular Weight326.14 g/mol
Exact Mass325.99
IUPAC Name2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
SMILESO=C(C[n+]1ccccc1)c1ccncc1.[I-]
InChIInChI=1S/C12H11N2O.HI/c15-12(11-4-6-13-7-5-11)10-14-8-2-1-3-9-14;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyMDYLVFFUIWFEEO-UHFFFAOYSA-M
XLogP-1.74
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291
hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
CID 174415917
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 20506526
N-[4-(2-pyridin-1-ium-1-ylacetyl)phenyl]acetamide iodide
CID 17384153
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide?
The IUPAC name of 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide (CID 14068651) is 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide.
What is the SMILES notation for 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide?
The canonical SMILES for 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide is O=C(C[n+]1ccccc1)c1ccncc1.[I-].
What is the InChIKey of 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide?
The InChIKey is MDYLVFFUIWFEEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N2O.HI/c15-12(11-4-6-13-7-5-11)10-14-8-2-1-3-9-14;/h1-9H,10H2;1H/q+1;/p-1.
What are the key properties of 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide?
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide has a molecular weight of 326.14 g/mol, XLogP of -1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide is sourced from PubChem (CID 14068651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).