1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one

C7H6Cl2N2O — CID 139615293

IUPAC1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)n1cnc(Cl)c1Cl
InChIInChI=1S/C7H6Cl2N2O/c1-4(2)7(12)11-3-10-5(8)6(11)9/h3H,1H2,2H3
InChIKeyZXRXLJORQYCCHA-UHFFFAOYSA-N
MW205.04 g/mol
LogP2.41
Rot. Bonds1

About 1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one

1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one (PubChem CID 139615293) has the molecular formula C7H6Cl2N2O and a molecular weight of 205.04 g/mol. Its IUPAC name is 1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one
PubChem CID139615293
Molecular FormulaC7H6Cl2N2O
Molecular Weight205.04 g/mol
Exact Mass203.99
IUPAC Name1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)n1cnc(Cl)c1Cl
InChIInChI=1S/C7H6Cl2N2O/c1-4(2)7(12)11-3-10-5(8)6(11)9/h3H,1H2,2H3
InChIKeyZXRXLJORQYCCHA-UHFFFAOYSA-N
XLogP2.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.04
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one (CID 139615293) is 1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)n1cnc(Cl)c1Cl.
What is the InChIKey of 1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one?
The InChIKey is ZXRXLJORQYCCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O/c1-4(2)7(12)11-3-10-5(8)6(11)9/h3H,1H2,2H3.
What are the key properties of 1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one?
1-(4,5-dichloroimidazol-1-yl)-2-methylprop-2-en-1-one has a molecular weight of 205.04 g/mol, XLogP of 2.41, 1 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)-2-methylprop-2-en-1-one is sourced from PubChem (CID 139615293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).