1-(5-methylimidazol-1-yl)ethanone

C6H8N2O — CID 10964489

IUPAC1-(5-methylimidazol-1-yl)ethanone
SMILESCC(=O)n1cncc1C
InChIInChI=1S/C6H8N2O/c1-5-3-7-4-8(5)6(2)9/h3-4H,1-2H3
InChIKeyQLHIRTYQBSDHLQ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.85
Rot. Bonds

About 1-(5-methylimidazol-1-yl)ethanone

1-(5-methylimidazol-1-yl)ethanone (PubChem CID 10964489) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-(5-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-methylimidazol-1-yl)ethanone
PubChem CID10964489
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-(5-methylimidazol-1-yl)ethanone
SMILESCC(=O)n1cncc1C
InChIInChI=1S/C6H8N2O/c1-5-3-7-4-8(5)6(2)9/h3-4H,1-2H3
InChIKeyQLHIRTYQBSDHLQ-UHFFFAOYSA-N
XLogP0.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-(5-methylimidazol-1-yl)ethanone (CID 10964489) is 1-(5-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(5-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-(5-methylimidazol-1-yl)ethanone is CC(=O)n1cncc1C.
What is the InChIKey of 1-(5-methylimidazol-1-yl)ethanone?
The InChIKey is QLHIRTYQBSDHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5-3-7-4-8(5)6(2)9/h3-4H,1-2H3.
What are the key properties of 1-(5-methylimidazol-1-yl)ethanone?
1-(5-methylimidazol-1-yl)ethanone has a molecular weight of 124.14 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 10964489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).