prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate

C11H18NO2+ — CID 3038720

IUPACprop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate
SMILESC=CCOC(=O)C1=CCC[N+](C)(C)C1
InChIInChI=1S/C11H18NO2/c1-4-8-14-11(13)10-6-5-7-12(2,3)9-10/h4,6H,1,5,7-9H2,2-3H3/q+1
InChIKeyWNMHGDSRZFUOBE-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.12
Rot. Bonds3

About prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate

prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate (PubChem CID 3038720) has the molecular formula C11H18NO2+ and a molecular weight of 196.27 g/mol. Its IUPAC name is prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate
PubChem CID3038720
Molecular FormulaC11H18NO2+
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Nameprop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate
SMILESC=CCOC(=O)C1=CCC[N+](C)(C)C1
InChIInChI=1S/C11H18NO2/c1-4-8-14-11(13)10-6-5-7-12(2,3)9-10/h4,6H,1,5,7-9H2,2-3H3/q+1
InChIKeyWNMHGDSRZFUOBE-UHFFFAOYSA-N
XLogP1.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Arecoline
CID 2230
Arecoline Hydrobromide
CID 9301
Ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 34167
Arecaidine Propargyl Ester
CID 2229
Arecoline hydrochloride
CID 6107
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid but-2-ynyl ester
CID 4214594
Ethyl 1-methyl-1,2,3,6-tetrahydro-4-pyridinecarboxylate
CID 566021
Arecaidine propargyl ester hydrobromide
CID 189406
Ethyl 1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride
CID 205700
Ethyl 1,2,5,6-tetrahydropyridine-3-carboxylate
CID 205701
Pyridinium, 1,2,5,6-tetrahydro-3-(methoxycarbonyl)-1,1-dimethyl-, iodide (1:1)
CID 78313
Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, allyl ester
CID 42951

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate?
The IUPAC name of prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate (CID 3038720) is prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate.
What is the SMILES notation for prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate?
The canonical SMILES for prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate is C=CCOC(=O)C1=CCC[N+](C)(C)C1.
What is the InChIKey of prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate?
The InChIKey is WNMHGDSRZFUOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO2/c1-4-8-14-11(13)10-6-5-7-12(2,3)9-10/h4,6H,1,5,7-9H2,2-3H3/q+1.
What are the key properties of prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate?
prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate has a molecular weight of 196.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate is sourced from PubChem (CID 3038720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).