pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate

C11H16NO2+ — CID 3095363

IUPACpyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[n+]1ccccc1
InChIInChI=1S/C11H16NO2/c1-11(2,3)10(13)14-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3/q+1
InChIKeyZODRFVPDXZPCND-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.52
Rot. Bonds2

About pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate

pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate (PubChem CID 3095363) has the molecular formula C11H16NO2+ and a molecular weight of 194.25 g/mol. Its IUPAC name is pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namepyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate
PubChem CID3095363
Molecular FormulaC11H16NO2+
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Namepyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[n+]1ccccc1
InChIInChI=1S/C11H16NO2/c1-11(2,3)10(13)14-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3/q+1
InChIKeyZODRFVPDXZPCND-UHFFFAOYSA-N
XLogP1.52
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.52
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 pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate?
The IUPAC name of pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate (CID 3095363) is pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[n+]1ccccc1.
What is the InChIKey of pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate?
The InChIKey is ZODRFVPDXZPCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO2/c1-11(2,3)10(13)14-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3/q+1.
What are the key properties of pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate?
pyridin-1-ium-1-ylmethyl 2,2-dimethylpropanoate has a molecular weight of 194.25 g/mol, XLogP of 1.52, 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 2,2-dimethylpropanoate is sourced from PubChem (CID 3095363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).