2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate

C10H15N2O2+ — CID 101336893

IUPAC2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCC[n+]1ccn(CC)c1
InChIInChI=1S/C10H15N2O2/c1-3-10(13)14-8-7-12-6-5-11(4-2)9-12/h3,5-6,9H,1,4,7-8H2,2H3/q+1
InChIKeyATFVUVNLMSCHBV-UHFFFAOYSA-N
MW195.24 g/mol
LogP0.52
Rot. Bonds5

About 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate

2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate (PubChem CID 101336893) has the molecular formula C10H15N2O2+ and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate
PubChem CID101336893
Molecular FormulaC10H15N2O2+
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCC[n+]1ccn(CC)c1
InChIInChI=1S/C10H15N2O2/c1-3-10(13)14-8-7-12-6-5-11(4-2)9-12/h3,5-6,9H,1,4,7-8H2,2H3/q+1
InChIKeyATFVUVNLMSCHBV-UHFFFAOYSA-N
XLogP0.52
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(3-ethylimidazol-1-ium-1-yl)hexyl prop-2-enoate
CID 87382982
12-(3-ethylimidazol-1-ium-1-yl)dodecyl prop-2-enoate bromide
CID 87382533
2-(3-ethylimidazol-1-ium-1-yl)ethyl 2-methylprop-2-enoate;tetracyanoboranuide
CID 144847445
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
CID 101204124
1-butyl-3-ethylimidazol-1-ium
CID 10313448
4-(3-methylimidazol-3-ium-1-yl)butyl prop-2-enoate tetrafluoroborate
CID 139999947
1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate
CID 169209881
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884
1-ethyl-3-undecylimidazol-3-ium
CID 87807837
2-(3-methylimidazol-3-ium-1-yl)ethyl prop-2-enoate;tricyano(trifluoromethyl)boranuide
CID 159312036
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate (CID 101336893) is 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate is C=CC(=O)OCC[n+]1ccn(CC)c1.
What is the InChIKey of 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate?
The InChIKey is ATFVUVNLMSCHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O2/c1-3-10(13)14-8-7-12-6-5-11(4-2)9-12/h3,5-6,9H,1,4,7-8H2,2H3/q+1.
What are the key properties of 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate?
2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate has a molecular weight of 195.24 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimidazol-1-ium-1-yl)ethyl prop-2-enoate is sourced from PubChem (CID 101336893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).