phenyl 2-pyridin-1-ium-1-ylacetate

C13H12NO2+ — CID 19773627

IUPACphenyl 2-pyridin-1-ium-1-ylacetate
SMILESO=C(C[n+]1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H12NO2/c15-13(11-14-9-5-2-6-10-14)16-12-7-3-1-4-8-12/h1-10H,11H2/q+1
InChIKeyHYXZXHMJSCKLNF-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.58
Rot. Bonds3

About phenyl 2-pyridin-1-ium-1-ylacetate

phenyl 2-pyridin-1-ium-1-ylacetate (PubChem CID 19773627) has the molecular formula C13H12NO2+ and a molecular weight of 214.24 g/mol. Its IUPAC name is phenyl 2-pyridin-1-ium-1-ylacetate.

Molecular Properties

Compound Namephenyl 2-pyridin-1-ium-1-ylacetate
PubChem CID19773627
Molecular FormulaC13H12NO2+
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Namephenyl 2-pyridin-1-ium-1-ylacetate
SMILESO=C(C[n+]1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H12NO2/c15-13(11-14-9-5-2-6-10-14)16-12-7-3-1-4-8-12/h1-10H,11H2/q+1
InChIKeyHYXZXHMJSCKLNF-UHFFFAOYSA-N
XLogP1.58
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate
CID 19773632
(4-acetamidophenyl) 2-chloroacetate;(4-acetamidophenyl) 2-pyridin-1-ium-1-ylacetate;chloride
CID 161124786
phenyl propanoate
CID 161258381
phenyl 2-selanylacetate
CID 174249881
3-oxo-3-phenoxypropanoic acid
CID 3015801
diphenyl nonanedioate
CID 18428919
CID 161494205
CID 161494205
phenyl butanoate
CID 20354
phenyl 2-phenylacetate;zinc
CID 70522084
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
phenyl 4,4-dimethylpentanoate
CID 58459416

Frequently Asked Questions

What is the IUPAC name of phenyl 2-pyridin-1-ium-1-ylacetate?
The IUPAC name of phenyl 2-pyridin-1-ium-1-ylacetate (CID 19773627) is phenyl 2-pyridin-1-ium-1-ylacetate.
What is the SMILES notation for phenyl 2-pyridin-1-ium-1-ylacetate?
The canonical SMILES for phenyl 2-pyridin-1-ium-1-ylacetate is O=C(C[n+]1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl 2-pyridin-1-ium-1-ylacetate?
The InChIKey is HYXZXHMJSCKLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO2/c15-13(11-14-9-5-2-6-10-14)16-12-7-3-1-4-8-12/h1-10H,11H2/q+1.
What are the key properties of phenyl 2-pyridin-1-ium-1-ylacetate?
phenyl 2-pyridin-1-ium-1-ylacetate has a molecular weight of 214.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-pyridin-1-ium-1-ylacetate is sourced from PubChem (CID 19773627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).