1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide

C11H12IN3O — CID 171615083

IUPAC1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide
SMILESCC(=O)c1ccc(-n2cc[n+](C)c2)nc1.[I-]
InChIInChI=1S/C11H12N3O.HI/c1-9(15)10-3-4-11(12-7-10)14-6-5-13(2)8-14;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyZHHBDJSZKRVIGO-UHFFFAOYSA-M
MW329.14 g/mol
LogP-2.10
Rot. Bonds2

About 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide

1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide (PubChem CID 171615083) has the molecular formula C11H12IN3O and a molecular weight of 329.14 g/mol. Its IUPAC name is 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide.

Molecular Properties

Compound Name1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide
PubChem CID171615083
Molecular FormulaC11H12IN3O
Molecular Weight329.14 g/mol
Exact Mass329.00
IUPAC Name1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide
SMILESCC(=O)c1ccc(-n2cc[n+](C)c2)nc1.[I-]
InChIInChI=1S/C11H12N3O.HI/c1-9(15)10-3-4-11(12-7-10)14-6-5-13(2)8-14;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyZHHBDJSZKRVIGO-UHFFFAOYSA-M
XLogP-2.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-acetyl-2-pyridinyl)pyrrole-3-carboxylic acid
CID 86692514
1-[6-(4-methylimidazol-1-yl)-3-pyridinyl]ethanone
CID 45096726
7-chloro-N-[1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethylideneamino]quinolin-4-amine
CID 171615059
ethane;1-(6-morpholin-4-yl-3-pyridinyl)ethanone
CID 145421407
1-[6-(3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]ethanone
CID 115969554
1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 66656112
N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide
CID 155819488
1-[6-(3,4-dimethylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 115886198
1-[6-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridinyl]ethanone
CID 71019606
1-(6-methyl-3-pyridinyl)ethanone;hydrochloride
CID 67521674
1-(6-iodo-3-pyridinyl)ethanone
CID 23591882
2-(5-acetyl-2-pyridinyl)acetic acid
CID 122715563

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide?
The IUPAC name of 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide (CID 171615083) is 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide.
What is the SMILES notation for 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide?
The canonical SMILES for 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide is CC(=O)c1ccc(-n2cc[n+](C)c2)nc1.[I-].
What is the InChIKey of 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide?
The InChIKey is ZHHBDJSZKRVIGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N3O.HI/c1-9(15)10-3-4-11(12-7-10)14-6-5-13(2)8-14;/h3-8H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide?
1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide has a molecular weight of 329.14 g/mol, XLogP of -2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]ethanone iodide is sourced from PubChem (CID 171615083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).