4-ethenyl-1-methylpyridin-1-ium-2-carboxylate

C9H9NO2 — CID 139829281

IUPAC4-ethenyl-1-methylpyridin-1-ium-2-carboxylate
SMILESC=Cc1cc[n+](C)c(C(=O)[O-])c1
InChIInChI=1S/C9H9NO2/c1-3-7-4-5-10(2)8(6-7)9(11)12/h3-6H,1H2,2H3
InChIKeyJZUNGRMTNBKZDF-UHFFFAOYSA-N
MW163.18 g/mol
LogP-0.48
Rot. Bonds2

About 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate

4-ethenyl-1-methylpyridin-1-ium-2-carboxylate (PubChem CID 139829281) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name4-ethenyl-1-methylpyridin-1-ium-2-carboxylate
PubChem CID139829281
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4-ethenyl-1-methylpyridin-1-ium-2-carboxylate
SMILESC=Cc1cc[n+](C)c(C(=O)[O-])c1
InChIInChI=1S/C9H9NO2/c1-3-7-4-5-10(2)8(6-7)9(11)12/h3-6H,1H2,2H3
InChIKeyJZUNGRMTNBKZDF-UHFFFAOYSA-N
XLogP-0.48
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 5-0.48
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

bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide
CID 67203950
silver 4-ethenylbenzoate
CID 86649830
2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride
CID 173150412
methyl 5-ethenyl-2-methylbenzoate
CID 10702422
4-ethenylpyridine;2-hydroxypropanoate
CID 21427738
1-(6-ethenylnaphthalen-2-yl)ethanone
CID 139900374
N,1-dimethyl-2-prop-2-enylpyridin-1-ium-4-carboxamide
CID 23379188
sodium;2-methylprop-2-enoate;styrene
CID 67136540
1-(5-ethenyl-2-methylphenyl)ethanone
CID 143958265
carbonic acid;4-ethenyl-1,2-diethylbenzene
CID 160975944
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
4-ethenylphthalic acid
CID 90982643

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate?
The IUPAC name of 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate (CID 139829281) is 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate?
The canonical SMILES for 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate is C=Cc1cc[n+](C)c(C(=O)[O-])c1.
What is the InChIKey of 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate?
The InChIKey is JZUNGRMTNBKZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-3-7-4-5-10(2)8(6-7)9(11)12/h3-6H,1H2,2H3.
What are the key properties of 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate?
4-ethenyl-1-methylpyridin-1-ium-2-carboxylate has a molecular weight of 163.18 g/mol, XLogP of -0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-methylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 139829281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).