pyridin-1-ium-1-ylmethyl benzoate

C13H12NO2+ — CID 12602696

IUPACpyridin-1-ium-1-ylmethyl benzoate
SMILESO=C(OC[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C13H12NO2/c15-13(12-7-3-1-4-8-12)16-11-14-9-5-2-6-10-14/h1-10H,11H2/q+1
InChIKeyCFNAVOROHNDHTI-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.79
Rot. Bonds3

About pyridin-1-ium-1-ylmethyl benzoate

pyridin-1-ium-1-ylmethyl benzoate (PubChem CID 12602696) has the molecular formula C13H12NO2+ and a molecular weight of 214.24 g/mol. Its IUPAC name is pyridin-1-ium-1-ylmethyl benzoate.

Molecular Properties

Compound Namepyridin-1-ium-1-ylmethyl benzoate
PubChem CID12602696
Molecular FormulaC13H12NO2+
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Namepyridin-1-ium-1-ylmethyl benzoate
SMILESO=C(OC[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C13H12NO2/c15-13(12-7-3-1-4-8-12)16-11-14-9-5-2-6-10-14/h1-10H,11H2/q+1
InChIKeyCFNAVOROHNDHTI-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pyridin-1-ium-1-ylmethyl 3-nitrobenzoate
CID 20560529
[3-(2-methylpropyl)pyridin-1-ium-1-yl]methyl benzoate
CID 118547258
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium hydroxymethyl benzoate
CID 22993318
1-(benzoyloxymethyl)-3-ethylpyridin-1-ium-2-carboxylic acid
CID 21490146
CID 158970570
CID 158970570
benzyl benzoate
CID 2345
pyridin-1-ium-1-ylmethyl (2R)-2-hydroxy-2-phenylpropanoate
CID 140699123
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-ylmethyl benzoate?
The IUPAC name of pyridin-1-ium-1-ylmethyl benzoate (CID 12602696) is pyridin-1-ium-1-ylmethyl benzoate.
What is the SMILES notation for pyridin-1-ium-1-ylmethyl benzoate?
The canonical SMILES for pyridin-1-ium-1-ylmethyl benzoate is O=C(OC[n+]1ccccc1)c1ccccc1.
What is the InChIKey of pyridin-1-ium-1-ylmethyl benzoate?
The InChIKey is CFNAVOROHNDHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO2/c15-13(12-7-3-1-4-8-12)16-11-14-9-5-2-6-10-14/h1-10H,11H2/q+1.
What are the key properties of pyridin-1-ium-1-ylmethyl benzoate?
pyridin-1-ium-1-ylmethyl benzoate has a molecular weight of 214.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-ylmethyl benzoate is sourced from PubChem (CID 12602696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).