benzyl pyridin-1-ium-1-carboxylate

C13H12NO2+ — CID 13310399

IUPACbenzyl pyridin-1-ium-1-carboxylate
SMILESO=C(OCc1ccccc1)[n+]1ccccc1
InChIInChI=1S/C13H12NO2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1-10H,11H2/q+1
InChIKeyGENLSXMKBFUFBU-UHFFFAOYSA-N
MW214.24 g/mol
LogP2.16
Rot. Bonds2

About benzyl pyridin-1-ium-1-carboxylate

benzyl pyridin-1-ium-1-carboxylate (PubChem CID 13310399) has the molecular formula C13H12NO2+ and a molecular weight of 214.24 g/mol. Its IUPAC name is benzyl pyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Namebenzyl pyridin-1-ium-1-carboxylate
PubChem CID13310399
Molecular FormulaC13H12NO2+
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Namebenzyl pyridin-1-ium-1-carboxylate
SMILESO=C(OCc1ccccc1)[n+]1ccccc1
InChIInChI=1S/C13H12NO2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1-10H,11H2/q+1
InChIKeyGENLSXMKBFUFBU-UHFFFAOYSA-N
XLogP2.16
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl pyridin-1-ium-1-carboxylate chloride
CID 13310398
benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
CID 10661363
tris(benzyl 2-methylpyridin-1-ium-1-carboxylate);tribromide
CID 174709354
CID 174906307
CID 174906307
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
benzyl methylphosphanylformate
CID 146418354
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl benzoate
CID 2345
benzyl 2-aminoacetate
CID 122130027

Frequently Asked Questions

What is the IUPAC name of benzyl pyridin-1-ium-1-carboxylate?
The IUPAC name of benzyl pyridin-1-ium-1-carboxylate (CID 13310399) is benzyl pyridin-1-ium-1-carboxylate.
What is the SMILES notation for benzyl pyridin-1-ium-1-carboxylate?
The canonical SMILES for benzyl pyridin-1-ium-1-carboxylate is O=C(OCc1ccccc1)[n+]1ccccc1.
What is the InChIKey of benzyl pyridin-1-ium-1-carboxylate?
The InChIKey is GENLSXMKBFUFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1-10H,11H2/q+1.
What are the key properties of benzyl pyridin-1-ium-1-carboxylate?
benzyl pyridin-1-ium-1-carboxylate has a molecular weight of 214.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl pyridin-1-ium-1-carboxylate is sourced from PubChem (CID 13310399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).