ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide

C15H17BrNO2+ — CID 126959360

IUPACethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide
SMILESBr.CCOC(=O)c1ccccc1C[n+]1ccccc1
InChIInChI=1S/C15H16NO2.BrH/c1-2-18-15(17)14-9-5-4-8-13(14)12-16-10-6-3-7-11-16;/h3-11H,2,12H2,1H3;1H/q+1;
InChIKeyARBGFJSBJJTUCX-UHFFFAOYSA-N
MW323.21 g/mol
LogP2.78
Rot. Bonds4

About ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide

ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide (PubChem CID 126959360) has the molecular formula C15H17BrNO2+ and a molecular weight of 323.21 g/mol. Its IUPAC name is ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide
PubChem CID126959360
Molecular FormulaC15H17BrNO2+
Molecular Weight323.21 g/mol
Exact Mass322.04
IUPAC Nameethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide
SMILESBr.CCOC(=O)c1ccccc1C[n+]1ccccc1
InChIInChI=1S/C15H16NO2.BrH/c1-2-18-15(17)14-9-5-4-8-13(14)12-16-10-6-3-7-11-16;/h3-11H,2,12H2,1H3;1H/q+1;
InChIKeyARBGFJSBJJTUCX-UHFFFAOYSA-N
XLogP2.78
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide?
The IUPAC name of ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide (CID 126959360) is ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide.
What is the SMILES notation for ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide?
The canonical SMILES for ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide is Br.CCOC(=O)c1ccccc1C[n+]1ccccc1.
What is the InChIKey of ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide?
The InChIKey is ARBGFJSBJJTUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO2.BrH/c1-2-18-15(17)14-9-5-4-8-13(14)12-16-10-6-3-7-11-16;/h3-11H,2,12H2,1H3;1H/q+1;.
What are the key properties of ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide?
ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide has a molecular weight of 323.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide is sourced from PubChem (CID 126959360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).