1-ethyl-3-methylimidazol-3-ium;prop-2-enoate

C9H14N2O2 — CID 87377017

IUPAC1-ethyl-3-methylimidazol-3-ium;prop-2-enoate
SMILESC=CC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C3H4O2/c1-3-8-5-4-7(2)6-8;1-2-3(4)5/h4-6H,3H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyCTBIETVPIVJBFC-UHFFFAOYSA-M
MW182.22 g/mol
LogP-0.75
Rot. Bonds2

About 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate

1-ethyl-3-methylimidazol-3-ium;prop-2-enoate (PubChem CID 87377017) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;prop-2-enoate
PubChem CID87377017
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-ethyl-3-methylimidazol-3-ium;prop-2-enoate
SMILESC=CC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C6H11N2.C3H4O2/c1-3-8-5-4-7(2)6-8;1-2-3(4)5/h4-6H,3H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1
InChIKeyCTBIETVPIVJBFC-UHFFFAOYSA-M
XLogP-0.75
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.75
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate (CID 87377017) is 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate is C=CC(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate?
The InChIKey is CTBIETVPIVJBFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C3H4O2/c1-3-8-5-4-7(2)6-8;1-2-3(4)5/h4-6H,3H2,1-2H3;2H,1H2,(H,4,5)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate?
1-ethyl-3-methylimidazol-3-ium;prop-2-enoate has a molecular weight of 182.22 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;prop-2-enoate is sourced from PubChem (CID 87377017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).