2-pyridin-1-ium-1-ylethyl acetate bromide

C9H12BrNO2 — CID 19762112

IUPAC2-pyridin-1-ium-1-ylethyl acetate bromide
SMILESCC(=O)OCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C9H12NO2.BrH/c1-9(11)12-8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyXEEGDFSSWVXHER-UHFFFAOYSA-M
MW246.10 g/mol
LogP-2.46
Rot. Bonds3

About 2-pyridin-1-ium-1-ylethyl acetate bromide

2-pyridin-1-ium-1-ylethyl acetate bromide (PubChem CID 19762112) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-ylethyl acetate bromide.

Molecular Properties

Compound Name2-pyridin-1-ium-1-ylethyl acetate bromide
PubChem CID19762112
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name2-pyridin-1-ium-1-ylethyl acetate bromide
SMILESCC(=O)OCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C9H12NO2.BrH/c1-9(11)12-8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H/q+1;/p-1
InChIKeyXEEGDFSSWVXHER-UHFFFAOYSA-M
XLogP-2.46
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 5-2.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pyridin-1-ium-1-ylethyl acetate bromide with MolForge

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

Launch Full Analysis

Related Compounds

Ethylpyridinium bromide
CID 15927
1-Butylpyridinium bromide
CID 2734238
1-(Carboxymethyl)pyridinium chloride
CID 80439
Undecoylium chloride iodine complex
CID 14930
Pyridinium, 1-(2-ethoxy-2-oxoethyl)-, bromide (1:1)
CID 87028
1-Acetonylpyridinium Chloride
CID 2734121
Ethyl-3-pyridine acrylate
CID 5371888
Pyridinium, 1-(2-propen-1-yl)-, bromide (1:1)
CID 82380
Pyridinium acetate
CID 165292
Butylpyridinium
CID 193832
Pyridinium, 1-(2-ethoxy-2-oxoethyl)-2-methyl-, bromide (1:1)
CID 108772
1-Propylpyridinium bromide
CID 2733701

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-1-ylethyl acetate bromide?
The IUPAC name of 2-pyridin-1-ium-1-ylethyl acetate bromide (CID 19762112) is 2-pyridin-1-ium-1-ylethyl acetate bromide.
What is the SMILES notation for 2-pyridin-1-ium-1-ylethyl acetate bromide?
The canonical SMILES for 2-pyridin-1-ium-1-ylethyl acetate bromide is CC(=O)OCC[n+]1ccccc1.[Br-].
What is the InChIKey of 2-pyridin-1-ium-1-ylethyl acetate bromide?
The InChIKey is XEEGDFSSWVXHER-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12NO2.BrH/c1-9(11)12-8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-pyridin-1-ium-1-ylethyl acetate bromide?
2-pyridin-1-ium-1-ylethyl acetate bromide has a molecular weight of 246.10 g/mol, XLogP of -2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-ylethyl acetate bromide is sourced from PubChem (CID 19762112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).