5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid

C13H11NO3 — CID 68998103

IUPAC5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid
SMILESCc1cc(-c2ccccc2)c(C(=O)O)[n+]([O-])c1
InChIInChI=1S/C13H11NO3/c1-9-7-11(10-5-3-2-4-6-10)12(13(15)16)14(17)8-9/h2-8H,1H3,(H,15,16)
InChIKeyJTKXELNJPZPSJB-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.99
Rot. Bonds2

About 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid

5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid (PubChem CID 68998103) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid
PubChem CID68998103
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid
SMILESCc1cc(-c2ccccc2)c(C(=O)O)[n+]([O-])c1
InChIInChI=1S/C13H11NO3/c1-9-7-11(10-5-3-2-4-6-10)12(13(15)16)14(17)8-9/h2-8H,1H3,(H,15,16)
InChIKeyJTKXELNJPZPSJB-UHFFFAOYSA-N
XLogP1.99
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-methyl-6-phenylbenzoic acid
CID 90976650
2-hydroxy-5-methyl-3-phenylbenzoic acid;zinc
CID 58652419
1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
[2-methyl-6-(4-methylphenyl)-4-phenylphenyl]-phenylmethanone
CID 2825389
(4-methyl-2-phenylphenyl) hydrogen carbonate
CID 22141660
(4-methyl-2,6-diphenylphenyl)stibane
CID 173432730
3-(4-methyl-2-phenylphenyl)prop-2-enoic acid
CID 151863376
carboxy 4-methyl-2-phenylbenzoate
CID 87382013
(4-methyl-2-phenylphenyl) hydrogen sulfate
CID 68929282
(4-methyl-2-phenylphenyl) carbamate
CID 68986573
azulene;4-methylbenzenesulfonic acid
CID 172756596
4-methyl-1-phenyl-2-(2-phenylphenyl)benzene
CID 59171641

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid?
The IUPAC name of 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid (CID 68998103) is 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid is Cc1cc(-c2ccccc2)c(C(=O)O)[n+]([O-])c1.
What is the InChIKey of 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid?
The InChIKey is JTKXELNJPZPSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-9-7-11(10-5-3-2-4-6-10)12(13(15)16)14(17)8-9/h2-8H,1H3,(H,15,16).
What are the key properties of 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid?
5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-oxido-3-phenylpyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 68998103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).