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

C8H10Cl2N2O — CID 130622175

IUPAC1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cn1cnc(Cl)c1Cl
InChIInChI=1S/C8H10Cl2N2O/c1-5(2)6(13)3-12-4-11-7(9)8(12)10/h4-5H,3H2,1-2H3
InChIKeyKNTQCEPSVDVHCB-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.41
Rot. Bonds3

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

1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one (PubChem CID 130622175) has the molecular formula C8H10Cl2N2O and a molecular weight of 221.09 g/mol. Its IUPAC name is 1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one
PubChem CID130622175
Molecular FormulaC8H10Cl2N2O
Molecular Weight221.09 g/mol
Exact Mass220.02
IUPAC Name1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cn1cnc(Cl)c1Cl
InChIInChI=1S/C8H10Cl2N2O/c1-5(2)6(13)3-12-4-11-7(9)8(12)10/h4-5H,3H2,1-2H3
InChIKeyKNTQCEPSVDVHCB-UHFFFAOYSA-N
XLogP2.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5-Dichloro-1-ethylimidazol-2-yl)ethanone
CID 57782232
1-(4,5-dichloro-1H-imidazol-1-yl)-3,3-dimethylbutan-2-one
CID 5091381
1-(4,5-dichloro-1H-imidazol-1-yl)propan-2-one
CID 49651912
1-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)propan-2-one
CID 49651922
1-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)propan-2-one
CID 49651923
4,5-Dichloro-1-(3-methylbutyl)imidazole
CID 127009592
1-(4,5-Diiodoimidazol-1-yl)-3-methylbutan-2-one
CID 130508532
1-(4,5-Dichloroimidazol-1-yl)butane-2,3-dione
CID 130679987
4,5-Dichloro-1-(2-methylbutyl)imidazole
CID 130693355

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one (CID 130622175) is 1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one is CC(C)C(=O)Cn1cnc(Cl)c1Cl.
What is the InChIKey of 1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one?
The InChIKey is KNTQCEPSVDVHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O/c1-5(2)6(13)3-12-4-11-7(9)8(12)10/h4-5H,3H2,1-2H3.
What are the key properties of 1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one?
1-(4,5-dichloroimidazol-1-yl)-3-methylbutan-2-one has a molecular weight of 221.09 g/mol, XLogP of 2.41, 3 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-methylbutan-2-one is sourced from PubChem (CID 130622175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).