1H-imidazol-3-ium acetate

C5H8N2O2 — CID 66735416

IUPAC1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.C2H4O2/c1-2-5-3-4-1;1-2(3)4/h1-3H,(H,4,5);1H3,(H,3,4)
InChIKeyOFGDSGVGRWPQJQ-UHFFFAOYSA-N
MW128.13 g/mol
LogP-1.41
Rot. Bonds

About 1H-imidazol-3-ium acetate

1H-imidazol-3-ium acetate (PubChem CID 66735416) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1H-imidazol-3-ium acetate.

Molecular Properties

Compound Name1H-imidazol-3-ium acetate
PubChem CID66735416
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.C2H4O2/c1-2-5-3-4-1;1-2(3)4/h1-3H,(H,4,5);1H3,(H,3,4)
InChIKeyOFGDSGVGRWPQJQ-UHFFFAOYSA-N
XLogP-1.41
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-3-ium acetate?
The IUPAC name of 1H-imidazol-3-ium acetate (CID 66735416) is 1H-imidazol-3-ium acetate.
What is the SMILES notation for 1H-imidazol-3-ium acetate?
The canonical SMILES for 1H-imidazol-3-ium acetate is CC(=O)[O-].c1c[nH+]c[nH]1.
What is the InChIKey of 1H-imidazol-3-ium acetate?
The InChIKey is OFGDSGVGRWPQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C2H4O2/c1-2-5-3-4-1;1-2(3)4/h1-3H,(H,4,5);1H3,(H,3,4).
What are the key properties of 1H-imidazol-3-ium acetate?
1H-imidazol-3-ium acetate has a molecular weight of 128.13 g/mol, XLogP of -1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium acetate is sourced from PubChem (CID 66735416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).