1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate

C13H12N2O2 — CID 153327824

IUPAC1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate
SMILESC=Cn1cc[n+](Cc2ccccc2)c1C(=O)[O-]
InChIInChI=1S/C13H12N2O2/c1-2-14-8-9-15(12(14)13(16)17)10-11-6-4-3-5-7-11/h2-9H,1,10H2
InChIKeyOTGPMJFKHIQSAD-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.29
Rot. Bonds4

About 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate

1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate (PubChem CID 153327824) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate
PubChem CID153327824
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate
SMILESC=Cn1cc[n+](Cc2ccccc2)c1C(=O)[O-]
InChIInChI=1S/C13H12N2O2/c1-2-14-8-9-15(12(14)13(16)17)10-11-6-4-3-5-7-11/h2-9H,1,10H2
InChIKeyOTGPMJFKHIQSAD-UHFFFAOYSA-N
XLogP0.29
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl carbonate
CID 102134131
phenylmethanethiol;prop-2-enoate
CID 21261742
(NZ)-N-[[1-benzyl-3-[[3-benzyl-2-[(Z)-hydroxyiminomethyl]imidazol-3-ium-1-yl]methoxymethyl]imidazol-1-ium-2-yl]methylidene]hydroxylamine diiodide
CID 135572193
1-benzylpyridin-1-ium-2-sulfonate
CID 18965746
lithium 2-phenylacetate
CID 19205773
2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735452
benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone
CID 87282076
1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
1-benzyl-6-methylimidazo[1,2-a]pyridin-1-ium-8-ol
CID 139225572
1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
CID 87805529
1-ethenyl-5-phenylpyrrole-2-carboxylate
CID 4228674
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate?
The IUPAC name of 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate (CID 153327824) is 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate.
What is the SMILES notation for 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate?
The canonical SMILES for 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate is C=Cn1cc[n+](Cc2ccccc2)c1C(=O)[O-].
What is the InChIKey of 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate?
The InChIKey is OTGPMJFKHIQSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-14-8-9-15(12(14)13(16)17)10-11-6-4-3-5-7-11/h2-9H,1,10H2.
What are the key properties of 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate?
1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethenylimidazol-1-ium-2-carboxylate is sourced from PubChem (CID 153327824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).