2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide

C13H12INO2 — CID 171375375

IUPAC2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide
SMILESI.O=C(C[n+]1ccccc1)c1ccccc1[O-]
InChIInChI=1S/C13H11NO2.HI/c15-12-7-3-2-6-11(12)13(16)10-14-8-4-1-5-9-14;/h1-9H,10H2;1H
InChIKeyCVWDDWVACSEAJS-UHFFFAOYSA-N
MW341.15 g/mol
LogP1.55
Rot. Bonds3

About 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide

2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide (PubChem CID 171375375) has the molecular formula C13H12INO2 and a molecular weight of 341.15 g/mol. Its IUPAC name is 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide.

Molecular Properties

Compound Name2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide
PubChem CID171375375
Molecular FormulaC13H12INO2
Molecular Weight341.15 g/mol
Exact Mass340.99
IUPAC Name2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide
SMILESI.O=C(C[n+]1ccccc1)c1ccccc1[O-]
InChIInChI=1S/C13H11NO2.HI/c15-12-7-3-2-6-11(12)13(16)10-14-8-4-1-5-9-14;/h1-9H,10H2;1H
InChIKeyCVWDDWVACSEAJS-UHFFFAOYSA-N
XLogP1.55
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 2749537
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-oxalophenolate
CID 54690432
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
dicalcium bis(2-carboxyphenolate)
CID 158572383
2-carboxyphenolate;gold(1+)
CID 54682314
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
potassium 2-carboxyphenolate
CID 23689489
copper bis(2-carboxyphenolate)
CID 54683201
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium tris(2-carboxyphenolate)
CID 54714197

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide?
The IUPAC name of 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide (CID 171375375) is 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide.
What is the SMILES notation for 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide?
The canonical SMILES for 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide is I.O=C(C[n+]1ccccc1)c1ccccc1[O-].
What is the InChIKey of 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide?
The InChIKey is CVWDDWVACSEAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.HI/c15-12-7-3-2-6-11(12)13(16)10-14-8-4-1-5-9-14;/h1-9H,10H2;1H.
What are the key properties of 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide?
2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide has a molecular weight of 341.15 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-1-ium-1-ylacetyl)phenolate;hydroiodide is sourced from PubChem (CID 171375375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).