1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione

C7H6Cl2N2O2 — CID 130679987

IUPAC1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione
SMILESCC(=O)C(=O)Cn1cnc(Cl)c1Cl
InChIInChI=1S/C7H6Cl2N2O2/c1-4(12)5(13)2-11-3-10-6(8)7(11)9/h3H,2H2,1H3
InChIKeyQWTAWJASFPVTLK-UHFFFAOYSA-N
MW221.04 g/mol
LogP1.35
Rot. Bonds3

About 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione

1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione (PubChem CID 130679987) has the molecular formula C7H6Cl2N2O2 and a molecular weight of 221.04 g/mol. Its IUPAC name is 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione.

Molecular Properties

Compound Name1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione
PubChem CID130679987
Molecular FormulaC7H6Cl2N2O2
Molecular Weight221.04 g/mol
Exact Mass219.98
IUPAC Name1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione
SMILESCC(=O)C(=O)Cn1cnc(Cl)c1Cl
InChIInChI=1S/C7H6Cl2N2O2/c1-4(12)5(13)2-11-3-10-6(8)7(11)9/h3H,2H2,1H3
InChIKeyQWTAWJASFPVTLK-UHFFFAOYSA-N
XLogP1.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione?
The IUPAC name of 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione (CID 130679987) is 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione.
What is the SMILES notation for 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione?
The canonical SMILES for 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione is CC(=O)C(=O)Cn1cnc(Cl)c1Cl.
What is the InChIKey of 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione?
The InChIKey is QWTAWJASFPVTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O2/c1-4(12)5(13)2-11-3-10-6(8)7(11)9/h3H,2H2,1H3.
What are the key properties of 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione?
1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione has a molecular weight of 221.04 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloroimidazol-1-yl)butane-2,3-dione is sourced from PubChem (CID 130679987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).