3-methyl-1H-imidazol-3-ium acetate

C6H10N2O2 — CID 66664334

IUPAC3-methyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6N2.C2H4O2/c1-6-3-2-5-4-6;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)
InChIKeyPFZPMLROUDTELO-UHFFFAOYSA-N
MW142.16 g/mol
LogP-1.40
Rot. Bonds

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

3-methyl-1H-imidazol-3-ium acetate (PubChem CID 66664334) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium acetate.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium acetate
PubChem CID66664334
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name3-methyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6N2.C2H4O2/c1-6-3-2-5-4-6;1-2(3)4/h2-4H,1H3;1H3,(H,3,4)
InChIKeyPFZPMLROUDTELO-UHFFFAOYSA-N
XLogP-1.40
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-1.40
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-methyl-1H-imidazol-3-ium acetate?
The IUPAC name of 3-methyl-1H-imidazol-3-ium acetate (CID 66664334) is 3-methyl-1H-imidazol-3-ium acetate.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium acetate?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium acetate is CC(=O)[O-].C[n+]1cc[nH]c1.
What is the InChIKey of 3-methyl-1H-imidazol-3-ium acetate?
The InChIKey is PFZPMLROUDTELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C2H4O2/c1-6-3-2-5-4-6;1-2(3)4/h2-4H,1H3;1H3,(H,3,4).
What are the key properties of 3-methyl-1H-imidazol-3-ium acetate?
3-methyl-1H-imidazol-3-ium acetate has a molecular weight of 142.16 g/mol, XLogP of -1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-imidazol-3-ium acetate is sourced from PubChem (CID 66664334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).