(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate

C13H15NO3 — CID 10014201

IUPAC(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate
SMILESC[N+]1([O-])CC=C(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C13H15NO3/c1-14(16)9-7-12(8-10-14)17-13(15)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
InChIKeyPLYYQCGSWGJQJW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.08
Rot. Bonds2

About (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate

(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate (PubChem CID 10014201) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate.

Molecular Properties

Compound Name(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate
PubChem CID10014201
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate
SMILESC[N+]1([O-])CC=C(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C13H15NO3/c1-14(16)9-7-12(8-10-14)17-13(15)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
InChIKeyPLYYQCGSWGJQJW-UHFFFAOYSA-N
XLogP2.08
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate?
The IUPAC name of (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate (CID 10014201) is (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate.
What is the SMILES notation for (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate?
The canonical SMILES for (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate is C[N+]1([O-])CC=C(OC(=O)c2ccccc2)CC1.
What is the InChIKey of (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate?
The InChIKey is PLYYQCGSWGJQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-14(16)9-7-12(8-10-14)17-13(15)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3.
What are the key properties of (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate?
(1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate has a molecular weight of 233.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl) benzoate is sourced from PubChem (CID 10014201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).