methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate

C10H14NO2+ — CID 4038585

IUPACmethyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate
SMILESCOC(=O)C[n+]1cccc(C)c1C
InChIInChI=1S/C10H14NO2/c1-8-5-4-6-11(9(8)2)7-10(12)13-3/h4-6H,7H2,1-3H3/q+1
InChIKeyVTZUNCKJPUGLDY-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.76
Rot. Bonds2

About methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate

methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate (PubChem CID 4038585) has the molecular formula C10H14NO2+ and a molecular weight of 180.23 g/mol. Its IUPAC name is methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate
PubChem CID4038585
Molecular FormulaC10H14NO2+
Molecular Weight180.23 g/mol
Exact Mass180.10
IUPAC Namemethyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate
SMILESCOC(=O)C[n+]1cccc(C)c1C
InChIInChI=1S/C10H14NO2/c1-8-5-4-6-11(9(8)2)7-10(12)13-3/h4-6H,7H2,1-3H3/q+1
InChIKeyVTZUNCKJPUGLDY-UHFFFAOYSA-N
XLogP0.76
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.76
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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Related Compounds

5-Ethyl-2-methylpyridine
CID 7728
1-(Carboxymethyl)pyridinium chloride
CID 80439
Pyridinium, 1-(2-ethoxy-2-oxoethyl)-, bromide (1:1)
CID 87028
2-Methyl-5-isopropenylpyridine
CID 91998
Methyl 2-quinolin-1-ium-1-ylacetate chloride
CID 16196807
N-(2-Acetyloxyethyl)-pyridinium Bromide
CID 19762112
Pyridinium, 1-(2-ethoxy-2-oxoethyl)-2-methyl-, bromide (1:1)
CID 108772
5-Ethyl-2-vinylpyridine
CID 222462
Pyridinium, 1-(carboxymethyl)-4-methyl-, inner salt
CID 40489323
(E)-2-Methyl-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 1731601
1-(Carboxymethyl)pyridin-1-ium
CID 80440
Ethyl 2-pyridin-1-ium-1-ylacetate
CID 87029

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate?
The IUPAC name of methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate (CID 4038585) is methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate.
What is the SMILES notation for methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate?
The canonical SMILES for methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate is COC(=O)C[n+]1cccc(C)c1C.
What is the InChIKey of methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate?
The InChIKey is VTZUNCKJPUGLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO2/c1-8-5-4-6-11(9(8)2)7-10(12)13-3/h4-6H,7H2,1-3H3/q+1.
What are the key properties of methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate?
methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate has a molecular weight of 180.23 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dimethylpyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 4038585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).