1-imidazol-1-ylethanone

C5H6N2O — CID 17174

IUPAC1-imidazol-1-ylethanone
SMILESCC(=O)n1ccnc1
InChIInChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
InChIKeyVIHYIVKEECZGOU-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.54
Rot. Bonds

About 1-imidazol-1-ylethanone

1-imidazol-1-ylethanone (PubChem CID 17174) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 1-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-imidazol-1-ylethanone
PubChem CID17174
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name1-imidazol-1-ylethanone
SMILESCC(=O)n1ccnc1
InChIInChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
InChIKeyVIHYIVKEECZGOU-UHFFFAOYSA-N
XLogP0.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylethanone?
The IUPAC name of 1-imidazol-1-ylethanone (CID 17174) is 1-imidazol-1-ylethanone.
What is the SMILES notation for 1-imidazol-1-ylethanone?
The canonical SMILES for 1-imidazol-1-ylethanone is CC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylethanone?
The InChIKey is VIHYIVKEECZGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3.
What are the key properties of 1-imidazol-1-ylethanone?
1-imidazol-1-ylethanone has a molecular weight of 110.12 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylethanone is sourced from PubChem (CID 17174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).