pyridin-1-ium-1-ylmethyl acetate chloride

C8H10ClNO2 — CID 3048408

IUPACpyridin-1-ium-1-ylmethyl acetate chloride
SMILESCC(=O)OC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C8H10NO2.ClH/c1-8(10)11-7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1
InChIKeyVFGRQLDNDKEKTI-UHFFFAOYSA-M
MW187.63 g/mol
LogP-2.50
Rot. Bonds2

About pyridin-1-ium-1-ylmethyl acetate chloride

pyridin-1-ium-1-ylmethyl acetate chloride (PubChem CID 3048408) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is pyridin-1-ium-1-ylmethyl acetate chloride.

Molecular Properties

Compound Namepyridin-1-ium-1-ylmethyl acetate chloride
PubChem CID3048408
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Namepyridin-1-ium-1-ylmethyl acetate chloride
SMILESCC(=O)OC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C8H10NO2.ClH/c1-8(10)11-7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1
InChIKeyVFGRQLDNDKEKTI-UHFFFAOYSA-M
XLogP-2.50
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pyridin-1-ium-1-ylmethyl acetate chloride 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

Dodecylpyridinium chloride
CID 7717
1-Ethylpyridinium iodide
CID 12038941
Ethylpyridinium bromide
CID 15927
Pyridinium, 1-methyl-, iodide (1:1)
CID 13596
1-Hexylpyridinium iodide
CID 21917397
1-Butylpyridinium bromide
CID 2734238
1-(Carboxymethyl)pyridinium chloride
CID 80439
Butylpyridinium chloride
CID 2734171
N-Methylpyridinium
CID 13597
Methyl (2E)-3-(4-pyridinyl)-2-propenoate
CID 5357688
Pyridinium, 1-decyl-, chloride (1:1)
CID 74159
3-(Diethylboryl)pyridine
CID 642851

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-ylmethyl acetate chloride?
The IUPAC name of pyridin-1-ium-1-ylmethyl acetate chloride (CID 3048408) is pyridin-1-ium-1-ylmethyl acetate chloride.
What is the SMILES notation for pyridin-1-ium-1-ylmethyl acetate chloride?
The canonical SMILES for pyridin-1-ium-1-ylmethyl acetate chloride is CC(=O)OC[n+]1ccccc1.[Cl-].
What is the InChIKey of pyridin-1-ium-1-ylmethyl acetate chloride?
The InChIKey is VFGRQLDNDKEKTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10NO2.ClH/c1-8(10)11-7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1.
What are the key properties of pyridin-1-ium-1-ylmethyl acetate chloride?
pyridin-1-ium-1-ylmethyl acetate chloride has a molecular weight of 187.63 g/mol, XLogP of -2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-ylmethyl acetate chloride is sourced from PubChem (CID 3048408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).