2-(1H-imidazol-3-ium-3-yl)acetate

C5H6N2O2 — CID 71771693

IUPAC2-(1H-imidazol-3-ium-3-yl)acetate
SMILESO=C([O-])C[n+]1cc[nH]c1
InChIInChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
InChIKeyQAFBDRSXXHEXGB-UHFFFAOYSA-N
MW126.11 g/mol
LogP-1.95
Rot. Bonds2

About 2-(1H-imidazol-3-ium-3-yl)acetate

2-(1H-imidazol-3-ium-3-yl)acetate (PubChem CID 71771693) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 2-(1H-imidazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Name2-(1H-imidazol-3-ium-3-yl)acetate
PubChem CID71771693
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name2-(1H-imidazol-3-ium-3-yl)acetate
SMILESO=C([O-])C[n+]1cc[nH]c1
InChIInChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
InChIKeyQAFBDRSXXHEXGB-UHFFFAOYSA-N
XLogP-1.95
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-1.95
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 2-(1H-imidazol-3-ium-3-yl)acetate?
The IUPAC name of 2-(1H-imidazol-3-ium-3-yl)acetate (CID 71771693) is 2-(1H-imidazol-3-ium-3-yl)acetate.
What is the SMILES notation for 2-(1H-imidazol-3-ium-3-yl)acetate?
The canonical SMILES for 2-(1H-imidazol-3-ium-3-yl)acetate is O=C([O-])C[n+]1cc[nH]c1.
What is the InChIKey of 2-(1H-imidazol-3-ium-3-yl)acetate?
The InChIKey is QAFBDRSXXHEXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9).
What are the key properties of 2-(1H-imidazol-3-ium-3-yl)acetate?
2-(1H-imidazol-3-ium-3-yl)acetate has a molecular weight of 126.11 g/mol, XLogP of -1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-3-ium-3-yl)acetate is sourced from PubChem (CID 71771693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).