1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one

C9H12Cl2N2O — CID 5091381

IUPAC1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1cnc(Cl)c1Cl
InChIInChI=1S/C9H12Cl2N2O/c1-9(2,3)6(14)4-13-5-12-7(10)8(13)11/h5H,4H2,1-3H3
InChIKeyBGKMCAYBCDYDHG-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.81
Rot. Bonds2

About 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one

1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 5091381) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one
PubChem CID5091381
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1cnc(Cl)c1Cl
InChIInChI=1S/C9H12Cl2N2O/c1-9(2,3)6(14)4-13-5-12-7(10)8(13)11/h5H,4H2,1-3H3
InChIKeyBGKMCAYBCDYDHG-UHFFFAOYSA-N
XLogP2.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-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 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one (CID 5091381) is 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cn1cnc(Cl)c1Cl.
What is the InChIKey of 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is BGKMCAYBCDYDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O/c1-9(2,3)6(14)4-13-5-12-7(10)8(13)11/h5H,4H2,1-3H3.
What are the key properties of 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one?
1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 235.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloroimidazol-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 5091381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).