2-methyl-1-oxido-3-phenoxypyridin-1-ium

C12H11NO2 — CID 14044046

IUPAC2-methyl-1-oxido-3-phenoxypyridin-1-ium
SMILESCc1c(Oc2ccccc2)ccc[n+]1[O-]
InChIInChI=1S/C12H11NO2/c1-10-12(8-5-9-13(10)14)15-11-6-3-2-4-7-11/h2-9H,1H3
InChIKeyMFIPFLUCBHEYOL-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.42
Rot. Bonds2

About 2-methyl-1-oxido-3-phenoxypyridin-1-ium

2-methyl-1-oxido-3-phenoxypyridin-1-ium (PubChem CID 14044046) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 2-methyl-1-oxido-3-phenoxypyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-oxido-3-phenoxypyridin-1-ium
PubChem CID14044046
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name2-methyl-1-oxido-3-phenoxypyridin-1-ium
SMILESCc1c(Oc2ccccc2)ccc[n+]1[O-]
InChIInChI=1S/C12H11NO2/c1-10-12(8-5-9-13(10)14)15-11-6-3-2-4-7-11/h2-9H,1H3
InChIKeyMFIPFLUCBHEYOL-UHFFFAOYSA-N
XLogP2.42
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxido-3-phenoxypyridin-1-ium?
The IUPAC name of 2-methyl-1-oxido-3-phenoxypyridin-1-ium (CID 14044046) is 2-methyl-1-oxido-3-phenoxypyridin-1-ium.
What is the SMILES notation for 2-methyl-1-oxido-3-phenoxypyridin-1-ium?
The canonical SMILES for 2-methyl-1-oxido-3-phenoxypyridin-1-ium is Cc1c(Oc2ccccc2)ccc[n+]1[O-].
What is the InChIKey of 2-methyl-1-oxido-3-phenoxypyridin-1-ium?
The InChIKey is MFIPFLUCBHEYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-10-12(8-5-9-13(10)14)15-11-6-3-2-4-7-11/h2-9H,1H3.
What are the key properties of 2-methyl-1-oxido-3-phenoxypyridin-1-ium?
2-methyl-1-oxido-3-phenoxypyridin-1-ium has a molecular weight of 201.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxido-3-phenoxypyridin-1-ium is sourced from PubChem (CID 14044046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).