3-ethyl-1H-imidazol-3-ium acetate

C7H12N2O2 — CID 66963474

IUPAC3-ethyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].CC[n+]1cc[nH]c1
InChIInChI=1S/C5H8N2.C2H4O2/c1-2-7-4-3-6-5-7;1-2(3)4/h3-5H,2H2,1H3;1H3,(H,3,4)
InChIKeyFSQZUOBIINOWOI-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.92
Rot. Bonds1

About 3-ethyl-1H-imidazol-3-ium acetate

3-ethyl-1H-imidazol-3-ium acetate (PubChem CID 66963474) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-ethyl-1H-imidazol-3-ium acetate.

Molecular Properties

Compound Name3-ethyl-1H-imidazol-3-ium acetate
PubChem CID66963474
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name3-ethyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].CC[n+]1cc[nH]c1
InChIInChI=1S/C5H8N2.C2H4O2/c1-2-7-4-3-6-5-7;1-2(3)4/h3-5H,2H2,1H3;1H3,(H,3,4)
InChIKeyFSQZUOBIINOWOI-UHFFFAOYSA-N
XLogP-0.92
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1H-imidazol-3-ium acetate?
The IUPAC name of 3-ethyl-1H-imidazol-3-ium acetate (CID 66963474) is 3-ethyl-1H-imidazol-3-ium acetate.
What is the SMILES notation for 3-ethyl-1H-imidazol-3-ium acetate?
The canonical SMILES for 3-ethyl-1H-imidazol-3-ium acetate is CC(=O)[O-].CC[n+]1cc[nH]c1.
What is the InChIKey of 3-ethyl-1H-imidazol-3-ium acetate?
The InChIKey is FSQZUOBIINOWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C2H4O2/c1-2-7-4-3-6-5-7;1-2(3)4/h3-5H,2H2,1H3;1H3,(H,3,4).
What are the key properties of 3-ethyl-1H-imidazol-3-ium acetate?
3-ethyl-1H-imidazol-3-ium acetate has a molecular weight of 156.19 g/mol, XLogP of -0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1H-imidazol-3-ium acetate is sourced from PubChem (CID 66963474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).