ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide

C16H16BrNO3 — CID 2841371

IUPACethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1.[Br-]
InChIInChI=1S/C16H16NO3.BrH/c1-2-20-16(19)14-9-6-10-17(11-14)12-15(18)13-7-4-3-5-8-13;/h3-11H,2,12H2,1H3;1H/q+1;/p-1
InChIKeyRLFLGSAWRHTIPT-UHFFFAOYSA-M
MW350.21 g/mol
LogP-0.96
Rot. Bonds5

About ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide

ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide (PubChem CID 2841371) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide
PubChem CID2841371
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Nameethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1.[Br-]
InChIInChI=1S/C16H16NO3.BrH/c1-2-20-16(19)14-9-6-10-17(11-14)12-15(18)13-7-4-3-5-8-13;/h3-11H,2,12H2,1H3;1H/q+1;/p-1
InChIKeyRLFLGSAWRHTIPT-UHFFFAOYSA-M
XLogP-0.96
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide?
The IUPAC name of ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide (CID 2841371) is ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide.
What is the SMILES notation for ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide?
The canonical SMILES for ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide is CCOC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1.[Br-].
What is the InChIKey of ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide?
The InChIKey is RLFLGSAWRHTIPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO3.BrH/c1-2-20-16(19)14-9-6-10-17(11-14)12-15(18)13-7-4-3-5-8-13;/h3-11H,2,12H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide?
ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide has a molecular weight of 350.21 g/mol, XLogP of -0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenacylpyridin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 2841371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).