1-benzyl-2H-pyridin-1-ium-1-carboxylic acid

C13H14NO2+ — CID 90465519

IUPAC1-benzyl-2H-pyridin-1-ium-1-carboxylic acid
SMILESO=C(O)[N+]1(Cc2ccccc2)C=CC=CC1
InChIInChI=1S/C13H13NO2/c15-13(16)14(9-5-2-6-10-14)11-12-7-3-1-4-8-12/h1-9H,10-11H2/p+1
InChIKeyHXMOHTMAIJVFFO-UHFFFAOYSA-O
MW216.26 g/mol
LogP2.76
Rot. Bonds2

About 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid

1-benzyl-2H-pyridin-1-ium-1-carboxylic acid (PubChem CID 90465519) has the molecular formula C13H14NO2+ and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2H-pyridin-1-ium-1-carboxylic acid
PubChem CID90465519
Molecular FormulaC13H14NO2+
Molecular Weight216.26 g/mol
Exact Mass216.10
IUPAC Name1-benzyl-2H-pyridin-1-ium-1-carboxylic acid
SMILESO=C(O)[N+]1(Cc2ccccc2)C=CC=CC1
InChIInChI=1S/C13H13NO2/c15-13(16)14(9-5-2-6-10-14)11-12-7-3-1-4-8-12/h1-9H,10-11H2/p+1
InChIKeyHXMOHTMAIJVFFO-UHFFFAOYSA-O
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid?
The IUPAC name of 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid (CID 90465519) is 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid is O=C(O)[N+]1(Cc2ccccc2)C=CC=CC1.
What is the InChIKey of 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid?
The InChIKey is HXMOHTMAIJVFFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13NO2/c15-13(16)14(9-5-2-6-10-14)11-12-7-3-1-4-8-12/h1-9H,10-11H2/p+1.
What are the key properties of 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid?
1-benzyl-2H-pyridin-1-ium-1-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2H-pyridin-1-ium-1-carboxylic acid is sourced from PubChem (CID 90465519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).