1-methyl-3-prop-2-enylimidazol-1-ium acetate

C9H14N2O2 — CID 87326298

IUPAC1-methyl-3-prop-2-enylimidazol-1-ium acetate
SMILESC=CCn1cc[n+](C)c1.CC(=O)[O-]
InChIInChI=1S/C7H11N2.C2H4O2/c1-3-4-9-6-5-8(2)7-9;1-2(3)4/h3,5-7H,1,4H2,2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyYHLFFLXEIYACSP-UHFFFAOYSA-M
MW182.22 g/mol
LogP-0.75
Rot. Bonds2

About 1-methyl-3-prop-2-enylimidazol-1-ium acetate

1-methyl-3-prop-2-enylimidazol-1-ium acetate (PubChem CID 87326298) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enylimidazol-1-ium acetate.

Molecular Properties

Compound Name1-methyl-3-prop-2-enylimidazol-1-ium acetate
PubChem CID87326298
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-methyl-3-prop-2-enylimidazol-1-ium acetate
SMILESC=CCn1cc[n+](C)c1.CC(=O)[O-]
InChIInChI=1S/C7H11N2.C2H4O2/c1-3-4-9-6-5-8(2)7-9;1-2(3)4/h3,5-7H,1,4H2,2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyYHLFFLXEIYACSP-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': 'isolated_alkene', '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-methyl-3-prop-2-enylimidazol-1-ium acetate?
The IUPAC name of 1-methyl-3-prop-2-enylimidazol-1-ium acetate (CID 87326298) is 1-methyl-3-prop-2-enylimidazol-1-ium acetate.
What is the SMILES notation for 1-methyl-3-prop-2-enylimidazol-1-ium acetate?
The canonical SMILES for 1-methyl-3-prop-2-enylimidazol-1-ium acetate is C=CCn1cc[n+](C)c1.CC(=O)[O-].
What is the InChIKey of 1-methyl-3-prop-2-enylimidazol-1-ium acetate?
The InChIKey is YHLFFLXEIYACSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11N2.C2H4O2/c1-3-4-9-6-5-8(2)7-9;1-2(3)4/h3,5-7H,1,4H2,2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-methyl-3-prop-2-enylimidazol-1-ium acetate?
1-methyl-3-prop-2-enylimidazol-1-ium acetate 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-methyl-3-prop-2-enylimidazol-1-ium acetate is sourced from PubChem (CID 87326298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).