benzyl pyridin-1-ium-1-carboxylate chloride

C13H12ClNO2 — CID 13310398

IUPACbenzyl pyridin-1-ium-1-carboxylate chloride
SMILESO=C(OCc1ccccc1)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C13H12NO2.ClH/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12;/h1-10H,11H2;1H/q+1;/p-1
InChIKeyODIHXMHZAOALFL-UHFFFAOYSA-M
MW249.70 g/mol
LogP-0.84
Rot. Bonds2

About benzyl pyridin-1-ium-1-carboxylate chloride

benzyl pyridin-1-ium-1-carboxylate chloride (PubChem CID 13310398) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is benzyl pyridin-1-ium-1-carboxylate chloride.

Molecular Properties

Compound Namebenzyl pyridin-1-ium-1-carboxylate chloride
PubChem CID13310398
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Namebenzyl pyridin-1-ium-1-carboxylate chloride
SMILESO=C(OCc1ccccc1)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C13H12NO2.ClH/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12;/h1-10H,11H2;1H/q+1;/p-1
InChIKeyODIHXMHZAOALFL-UHFFFAOYSA-M
XLogP-0.84
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 5-0.84
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
CID 13310399
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 chloride?
The IUPAC name of benzyl pyridin-1-ium-1-carboxylate chloride (CID 13310398) is benzyl pyridin-1-ium-1-carboxylate chloride.
What is the SMILES notation for benzyl pyridin-1-ium-1-carboxylate chloride?
The canonical SMILES for benzyl pyridin-1-ium-1-carboxylate chloride is O=C(OCc1ccccc1)[n+]1ccccc1.[Cl-].
What is the InChIKey of benzyl pyridin-1-ium-1-carboxylate chloride?
The InChIKey is ODIHXMHZAOALFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12NO2.ClH/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12;/h1-10H,11H2;1H/q+1;/p-1.
What are the key properties of benzyl pyridin-1-ium-1-carboxylate chloride?
benzyl pyridin-1-ium-1-carboxylate chloride has a molecular weight of 249.70 g/mol, XLogP of -0.84, 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 chloride is sourced from PubChem (CID 13310398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).