1-but-3-enyl-1H-imidazol-1-ium acetate

C9H14N2O2 — CID 66691849

IUPAC1-but-3-enyl-1H-imidazol-1-ium acetate
SMILESC=CCC[NH+]1C=CN=C1.CC(=O)[O-]
InChIInChI=1S/C7H10N2.C2H4O2/c1-2-3-5-9-6-4-8-7-9;1-2(3)4/h2,4,6-7H,1,3,5H2;1H3,(H,3,4)
InChIKeyKBPHZJPAXGUGJE-UHFFFAOYSA-N
MW182.22 g/mol
LogP-1.28
Rot. Bonds3

About 1-but-3-enyl-1H-imidazol-1-ium acetate

1-but-3-enyl-1H-imidazol-1-ium acetate (PubChem CID 66691849) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-but-3-enyl-1H-imidazol-1-ium acetate.

Molecular Properties

Compound Name1-but-3-enyl-1H-imidazol-1-ium acetate
PubChem CID66691849
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-but-3-enyl-1H-imidazol-1-ium acetate
SMILESC=CCC[NH+]1C=CN=C1.CC(=O)[O-]
InChIInChI=1S/C7H10N2.C2H4O2/c1-2-3-5-9-6-4-8-7-9;1-2(3)4/h2,4,6-7H,1,3,5H2;1H3,(H,3,4)
InChIKeyKBPHZJPAXGUGJE-UHFFFAOYSA-N
XLogP-1.28
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-1H-imidazol-1-ium acetate?
The IUPAC name of 1-but-3-enyl-1H-imidazol-1-ium acetate (CID 66691849) is 1-but-3-enyl-1H-imidazol-1-ium acetate.
What is the SMILES notation for 1-but-3-enyl-1H-imidazol-1-ium acetate?
The canonical SMILES for 1-but-3-enyl-1H-imidazol-1-ium acetate is C=CCC[NH+]1C=CN=C1.CC(=O)[O-].
What is the InChIKey of 1-but-3-enyl-1H-imidazol-1-ium acetate?
The InChIKey is KBPHZJPAXGUGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C2H4O2/c1-2-3-5-9-6-4-8-7-9;1-2(3)4/h2,4,6-7H,1,3,5H2;1H3,(H,3,4).
What are the key properties of 1-but-3-enyl-1H-imidazol-1-ium acetate?
1-but-3-enyl-1H-imidazol-1-ium acetate has a molecular weight of 182.22 g/mol, XLogP of -1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-1H-imidazol-1-ium acetate is sourced from PubChem (CID 66691849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).