ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate

C11H12NO2+ — CID 3658380

IUPACethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate
SMILESC#CC[n+]1cccc(C(=O)OCC)c1
InChIInChI=1S/C11H12NO2/c1-3-7-12-8-5-6-10(9-12)11(13)14-4-2/h1,5-6,8-9H,4,7H2,2H3/q+1
InChIKeyVXKVOXYSURGUQJ-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.78
Rot. Bonds3

About ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate

ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate (PubChem CID 3658380) has the molecular formula C11H12NO2+ and a molecular weight of 190.22 g/mol. Its IUPAC name is ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate
PubChem CID3658380
Molecular FormulaC11H12NO2+
Molecular Weight190.22 g/mol
Exact Mass190.09
IUPAC Nameethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate
SMILESC#CC[n+]1cccc(C(=O)OCC)c1
InChIInChI=1S/C11H12NO2/c1-3-7-12-8-5-6-10(9-12)11(13)14-4-2/h1,5-6,8-9H,4,7H2,2H3/q+1
InChIKeyVXKVOXYSURGUQJ-UHFFFAOYSA-N
XLogP0.78
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate 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

ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
CID 126957622
ethyl 1-[[3,5-bis[(3-ethoxycarbonylpyridin-1-ium-1-yl)methyl]-2,4,6-triethylphenyl]methyl]pyridin-1-ium-3-carboxylate
CID 11650888
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate
CID 139195770
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)
CID 139195771
diethyl benzene-1,3-dicarboxylate
CID 12491
CID 158970570
CID 158970570
ethyl 1-(2-bromoethyl)piperidine-3-carboxylate;ethyl 1-[2-(3-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-3-carboxylate
CID 54603959
ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
CID 44723257
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate
CID 82369005
ethyl benzoate;sulfuryl dichloride
CID 159512060

Frequently Asked Questions

What is the IUPAC name of ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate?
The IUPAC name of ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate (CID 3658380) is ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate is C#CC[n+]1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate?
The InChIKey is VXKVOXYSURGUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO2/c1-3-7-12-8-5-6-10(9-12)11(13)14-4-2/h1,5-6,8-9H,4,7H2,2H3/q+1.
What are the key properties of ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate?
ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate has a molecular weight of 190.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-prop-2-ynylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 3658380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).