2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone

C13H13N2O+ — CID 87591158

IUPAC2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone
SMILESCc1cccc[n+]1CC(=O)c1ccccn1
InChIInChI=1S/C13H13N2O/c1-11-6-3-5-9-15(11)10-13(16)12-7-2-4-8-14-12/h2-9H,10H2,1H3/q+1
InChIKeyZLIYTXNFOIHFHM-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.56
Rot. Bonds3

About 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone

2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone (PubChem CID 87591158) has the molecular formula C13H13N2O+ and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone
PubChem CID87591158
Molecular FormulaC13H13N2O+
Molecular Weight213.26 g/mol
Exact Mass213.10
IUPAC Name2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone
SMILESCc1cccc[n+]1CC(=O)c1ccccn1
InChIInChI=1S/C13H13N2O/c1-11-6-3-5-9-15(11)10-13(16)12-7-2-4-8-14-12/h2-9H,10H2,1H3/q+1
InChIKeyZLIYTXNFOIHFHM-UHFFFAOYSA-N
XLogP1.56
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.56
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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Related Compounds

2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 4203223
methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide
CID 157302733
3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one
CID 87271110
1-pyridin-2-ylbutane-1,3-dione
CID 12707221
3-hydroxy-3-methyl-1-pyridin-2-ylbutan-1-one
CID 175849018
butane;ethane;1-pyridin-2-ylpropan-1-one
CID 144892300
3-amino-1-pyridin-2-ylpropan-1-one
CID 45079500
4,4-dimethyl-1-pyridin-2-ylpentan-1-one
CID 62620197
1-pyridin-2-ylethanone;1-pyridin-2-ylpropan-1-one
CID 89479479
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
CID 3566385
3-oxo-3-pyridin-2-ylpropanal
CID 22486385

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone?
The IUPAC name of 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone (CID 87591158) is 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone?
The canonical SMILES for 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone is Cc1cccc[n+]1CC(=O)c1ccccn1.
What is the InChIKey of 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone?
The InChIKey is ZLIYTXNFOIHFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O/c1-11-6-3-5-9-15(11)10-13(16)12-7-2-4-8-14-12/h2-9H,10H2,1H3/q+1.
What are the key properties of 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone?
2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone has a molecular weight of 213.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone is sourced from PubChem (CID 87591158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).