2-(4-methylphenyl)-1-oxidopyridin-1-ium

C12H11NO — CID 3799488

IUPAC2-(4-methylphenyl)-1-oxidopyridin-1-ium
SMILESCc1ccc(-c2cccc[n+]2[O-])cc1
InChIInChI=1S/C12H11NO/c1-10-5-7-11(8-6-10)12-4-2-3-9-13(12)14/h2-9H,1H3
InChIKeyXMKPROQZQOLXKG-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.30
Rot. Bonds1

About 2-(4-methylphenyl)-1-oxidopyridin-1-ium

2-(4-methylphenyl)-1-oxidopyridin-1-ium (PubChem CID 3799488) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-oxidopyridin-1-ium
PubChem CID3799488
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name2-(4-methylphenyl)-1-oxidopyridin-1-ium
SMILESCc1ccc(-c2cccc[n+]2[O-])cc1
InChIInChI=1S/C12H11NO/c1-10-5-7-11(8-6-10)12-4-2-3-9-13(12)14/h2-9H,1H3
InChIKeyXMKPROQZQOLXKG-UHFFFAOYSA-N
XLogP2.30
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)-1-oxidopyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)-1-oxido-5-phenylpyridin-1-ium
CID 102232410
2-methyl-6-(4-methylphenyl)-1-oxidopyridin-1-ium
CID 19430330
2-(4-methylphenyl)-1-oxidoquinoxalin-1-ium
CID 59738563
4-(4-methylphenyl)-3-oxido-1,3-thiazol-3-ium
CID 19706778
2-(2,6-dichlorophenyl)-1-oxidopyridin-1-ium
CID 173191511
2-methyl-1-oxidopyridin-1-ium;propane
CID 91172526
5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one
CID 58515732
5-(1-oxidopyridin-1-ium-2-yl)-1,3-oxazole
CID 59750255
2-methyl-1-oxidopyridin-1-ium;pyridine
CID 160954375
benzene;bis(1,4-xylene)
CID 159472747
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-oxidopyridin-1-ium?
The IUPAC name of 2-(4-methylphenyl)-1-oxidopyridin-1-ium (CID 3799488) is 2-(4-methylphenyl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(4-methylphenyl)-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(4-methylphenyl)-1-oxidopyridin-1-ium is Cc1ccc(-c2cccc[n+]2[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-oxidopyridin-1-ium?
The InChIKey is XMKPROQZQOLXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-10-5-7-11(8-6-10)12-4-2-3-9-13(12)14/h2-9H,1H3.
What are the key properties of 2-(4-methylphenyl)-1-oxidopyridin-1-ium?
2-(4-methylphenyl)-1-oxidopyridin-1-ium has a molecular weight of 185.23 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 3799488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).