(1-methylpyridin-1-ium-4-yl) benzoate

C13H12NO2+ — CID 10042923

IUPAC(1-methylpyridin-1-ium-4-yl) benzoate
SMILESC[n+]1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C13H12NO2/c1-14-9-7-12(8-10-14)16-13(15)11-5-3-2-4-6-11/h2-10H,1H3/q+1
InChIKeyGJRVIXPVJOMASZ-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.73
Rot. Bonds2

About (1-methylpyridin-1-ium-4-yl) benzoate

(1-methylpyridin-1-ium-4-yl) benzoate (PubChem CID 10042923) has the molecular formula C13H12NO2+ and a molecular weight of 214.24 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-4-yl) benzoate.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-4-yl) benzoate
PubChem CID10042923
Molecular FormulaC13H12NO2+
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Name(1-methylpyridin-1-ium-4-yl) benzoate
SMILESC[n+]1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C13H12NO2/c1-14-9-7-12(8-10-14)16-13(15)11-5-3-2-4-6-11/h2-10H,1H3/q+1
InChIKeyGJRVIXPVJOMASZ-UHFFFAOYSA-N
XLogP1.73
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.73
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

bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
phenyl 4-tert-butylbenzoate
CID 733785
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
phenyl benzoate;sulfuryl dichloride
CID 162241119
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027

Frequently Asked Questions

What is the IUPAC name of (1-methylpyridin-1-ium-4-yl) benzoate?
The IUPAC name of (1-methylpyridin-1-ium-4-yl) benzoate (CID 10042923) is (1-methylpyridin-1-ium-4-yl) benzoate.
What is the SMILES notation for (1-methylpyridin-1-ium-4-yl) benzoate?
The canonical SMILES for (1-methylpyridin-1-ium-4-yl) benzoate is C[n+]1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of (1-methylpyridin-1-ium-4-yl) benzoate?
The InChIKey is GJRVIXPVJOMASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO2/c1-14-9-7-12(8-10-14)16-13(15)11-5-3-2-4-6-11/h2-10H,1H3/q+1.
What are the key properties of (1-methylpyridin-1-ium-4-yl) benzoate?
(1-methylpyridin-1-ium-4-yl) benzoate has a molecular weight of 214.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-4-yl) benzoate is sourced from PubChem (CID 10042923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).