1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one

C8H10Cl2N2O2 — CID 12923516

IUPAC1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one
SMILESO=C1CCC2N1CCN2C(=O)C(Cl)Cl
InChIInChI=1S/C8H10Cl2N2O2/c9-7(10)8(14)12-4-3-11-5(12)1-2-6(11)13/h5,7H,1-4H2
InChIKeyJHWKFVQWYHUITQ-UHFFFAOYSA-N
MW237.09 g/mol
LogP0.58
Rot. Bonds1

About 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one

1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one (PubChem CID 12923516) has the molecular formula C8H10Cl2N2O2 and a molecular weight of 237.09 g/mol. Its IUPAC name is 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one.

Molecular Properties

Compound Name1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one
PubChem CID12923516
Molecular FormulaC8H10Cl2N2O2
Molecular Weight237.09 g/mol
Exact Mass236.01
IUPAC Name1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one
SMILESO=C1CCC2N1CCN2C(=O)C(Cl)Cl
InChIInChI=1S/C8H10Cl2N2O2/c9-7(10)8(14)12-4-3-11-5(12)1-2-6(11)13/h5,7H,1-4H2
InChIKeyJHWKFVQWYHUITQ-UHFFFAOYSA-N
XLogP0.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one?
The IUPAC name of 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one (CID 12923516) is 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one.
What is the SMILES notation for 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one?
The canonical SMILES for 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one is O=C1CCC2N1CCN2C(=O)C(Cl)Cl.
What is the InChIKey of 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one?
The InChIKey is JHWKFVQWYHUITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O2/c9-7(10)8(14)12-4-3-11-5(12)1-2-6(11)13/h5,7H,1-4H2.
What are the key properties of 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one?
1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one has a molecular weight of 237.09 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichloroacetyl)-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-5-one is sourced from PubChem (CID 12923516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).