but-2-enyl 1-methylpyridin-1-ium-3-carboxylate

C11H14NO2+ — CID 70623864

IUPACbut-2-enyl 1-methylpyridin-1-ium-3-carboxylate
SMILESCC=CCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C11H14NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h3-7,9H,8H2,1-2H3/q+1
InChIKeyFRFDUMQWOSWRDU-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.24
Rot. Bonds3

About but-2-enyl 1-methylpyridin-1-ium-3-carboxylate

but-2-enyl 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 70623864) has the molecular formula C11H14NO2+ and a molecular weight of 192.24 g/mol. Its IUPAC name is but-2-enyl 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namebut-2-enyl 1-methylpyridin-1-ium-3-carboxylate
PubChem CID70623864
Molecular FormulaC11H14NO2+
Molecular Weight192.24 g/mol
Exact Mass192.10
IUPAC Namebut-2-enyl 1-methylpyridin-1-ium-3-carboxylate
SMILESCC=CCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C11H14NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h3-7,9H,8H2,1-2H3/q+1
InChIKeyFRFDUMQWOSWRDU-UHFFFAOYSA-N
XLogP1.24
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] benzoate
CID 5352600
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
but-2-enyl 3-iodobenzoate
CID 76855292
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
[(E)-but-2-enyl] 4-ethoxybenzoate
CID 78830423
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91743836
2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate
CID 19829104
[(E)-but-2-enyl] 3-(2-methoxyethoxy)benzoate
CID 60568148
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of but-2-enyl 1-methylpyridin-1-ium-3-carboxylate (CID 70623864) is but-2-enyl 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for but-2-enyl 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for but-2-enyl 1-methylpyridin-1-ium-3-carboxylate is CC=CCOC(=O)c1ccc[n+](C)c1.
What is the InChIKey of but-2-enyl 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is FRFDUMQWOSWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h3-7,9H,8H2,1-2H3/q+1.
What are the key properties of but-2-enyl 1-methylpyridin-1-ium-3-carboxylate?
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 192.24 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 70623864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).