3-methyl-1-(1-methylimidazol-2-yl)butan-2-one

C9H14N2O — CID 60758001

IUPAC3-methyl-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nccn1C
InChIInChI=1S/C9H14N2O/c1-7(2)8(12)6-9-10-4-5-11(9)3/h4-5,7H,6H2,1-3H3
InChIKeyOPDLYJREQBFOAI-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.19
Rot. Bonds3

About 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one

3-methyl-1-(1-methylimidazol-2-yl)butan-2-one (PubChem CID 60758001) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(1-methylimidazol-2-yl)butan-2-one
PubChem CID60758001
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-methyl-1-(1-methylimidazol-2-yl)butan-2-one
SMILESCC(C)C(=O)Cc1nccn1C
InChIInChI=1S/C9H14N2O/c1-7(2)8(12)6-9-10-4-5-11(9)3/h4-5,7H,6H2,1-3H3
InChIKeyOPDLYJREQBFOAI-UHFFFAOYSA-N
XLogP1.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one (CID 60758001) is 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one is CC(C)C(=O)Cc1nccn1C.
What is the InChIKey of 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one?
The InChIKey is OPDLYJREQBFOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)8(12)6-9-10-4-5-11(9)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one?
3-methyl-1-(1-methylimidazol-2-yl)butan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylimidazol-2-yl)butan-2-one is sourced from PubChem (CID 60758001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).