2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol

C14H15NO2 — CID 173061310

IUPAC2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccccc2)c[n+]1[O-]
InChIInChI=1S/C14H15NO2/c1-14(2,16)13-9-8-12(10-15(13)17)11-6-4-3-5-7-11/h3-10,16H,1-2H3
InChIKeyQHIVJKVLEZOXLP-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.21
Rot. Bonds2

About 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol

2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol (PubChem CID 173061310) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol.

Molecular Properties

Compound Name2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol
PubChem CID173061310
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccccc2)c[n+]1[O-]
InChIInChI=1S/C14H15NO2/c1-14(2,16)13-9-8-12(10-15(13)17)11-6-4-3-5-7-11/h3-10,16H,1-2H3
InChIKeyQHIVJKVLEZOXLP-UHFFFAOYSA-N
XLogP2.21
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol?
The IUPAC name of 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol (CID 173061310) is 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol.
What is the SMILES notation for 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol?
The canonical SMILES for 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol is CC(C)(O)c1ccc(-c2ccccc2)c[n+]1[O-].
What is the InChIKey of 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol?
The InChIKey is QHIVJKVLEZOXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-14(2,16)13-9-8-12(10-15(13)17)11-6-4-3-5-7-11/h3-10,16H,1-2H3.
What are the key properties of 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol?
2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol has a molecular weight of 229.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxido-5-phenylpyridin-1-ium-2-yl)propan-2-ol is sourced from PubChem (CID 173061310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).