1-imidazol-3-ium-1-ylethanone

C5H7N2O+ — CID 129316463

IUPAC1-imidazol-3-ium-1-ylethanone
SMILESCC(=O)n1cc[nH+]c1
InChIInChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3/p+1
InChIKeyVIHYIVKEECZGOU-UHFFFAOYSA-O
MW111.12 g/mol
LogP-0.04
Rot. Bonds

About 1-imidazol-3-ium-1-ylethanone

1-imidazol-3-ium-1-ylethanone (PubChem CID 129316463) has the molecular formula C5H7N2O+ and a molecular weight of 111.12 g/mol. Its IUPAC name is 1-imidazol-3-ium-1-ylethanone.

Molecular Properties

Compound Name1-imidazol-3-ium-1-ylethanone
PubChem CID129316463
Molecular FormulaC5H7N2O+
Molecular Weight111.12 g/mol
Exact Mass111.06
IUPAC Name1-imidazol-3-ium-1-ylethanone
SMILESCC(=O)n1cc[nH+]c1
InChIInChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3/p+1
InChIKeyVIHYIVKEECZGOU-UHFFFAOYSA-O
XLogP-0.04
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-3-ium-1-ylethanone?
The IUPAC name of 1-imidazol-3-ium-1-ylethanone (CID 129316463) is 1-imidazol-3-ium-1-ylethanone.
What is the SMILES notation for 1-imidazol-3-ium-1-ylethanone?
The canonical SMILES for 1-imidazol-3-ium-1-ylethanone is CC(=O)n1cc[nH+]c1.
What is the InChIKey of 1-imidazol-3-ium-1-ylethanone?
The InChIKey is VIHYIVKEECZGOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3/p+1.
What are the key properties of 1-imidazol-3-ium-1-ylethanone?
1-imidazol-3-ium-1-ylethanone has a molecular weight of 111.12 g/mol, XLogP of -0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-3-ium-1-ylethanone is sourced from PubChem (CID 129316463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).