1-(1H-imidazol-5-yl)ethanone

C5H6N2O — CID 565600

IUPAC1-(1H-imidazol-5-yl)ethanone
SMILESCC(=O)c1cnc[nH]1
InChIInChI=1S/C5H6N2O/c1-4(8)5-2-6-3-7-5/h2-3H,1H3,(H,6,7)
InChIKeyTUFOJIVMBHBZRQ-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.61
Rot. Bonds1

About 1-(1H-imidazol-5-yl)ethanone

1-(1H-imidazol-5-yl)ethanone (PubChem CID 565600) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 1-(1H-imidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1H-imidazol-5-yl)ethanone
PubChem CID565600
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name1-(1H-imidazol-5-yl)ethanone
SMILESCC(=O)c1cnc[nH]1
InChIInChI=1S/C5H6N2O/c1-4(8)5-2-6-3-7-5/h2-3H,1H3,(H,6,7)
InChIKeyTUFOJIVMBHBZRQ-UHFFFAOYSA-N
XLogP0.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-yl)ethanone?
The IUPAC name of 1-(1H-imidazol-5-yl)ethanone (CID 565600) is 1-(1H-imidazol-5-yl)ethanone.
What is the SMILES notation for 1-(1H-imidazol-5-yl)ethanone?
The canonical SMILES for 1-(1H-imidazol-5-yl)ethanone is CC(=O)c1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-yl)ethanone?
The InChIKey is TUFOJIVMBHBZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-4(8)5-2-6-3-7-5/h2-3H,1H3,(H,6,7).
What are the key properties of 1-(1H-imidazol-5-yl)ethanone?
1-(1H-imidazol-5-yl)ethanone has a molecular weight of 110.12 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 565600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).