1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one

C9H12Cl2N2O2 — CID 12923517

IUPAC1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one
SMILESCC12CCC(=O)N1CCN2C(=O)C(Cl)Cl
InChIInChI=1S/C9H12Cl2N2O2/c1-9-3-2-6(14)12(9)4-5-13(9)8(15)7(10)11/h7H,2-5H2,1H3
InChIKeyWUFNUZBFFMUNSN-UHFFFAOYSA-N
MW251.11 g/mol
LogP0.97
Rot. Bonds1

About 1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one

1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one (PubChem CID 12923517) has the molecular formula C9H12Cl2N2O2 and a molecular weight of 251.11 g/mol. Its IUPAC name is 1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one.

Molecular Properties

Compound Name1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one
PubChem CID12923517
Molecular FormulaC9H12Cl2N2O2
Molecular Weight251.11 g/mol
Exact Mass250.03
IUPAC Name1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one
SMILESCC12CCC(=O)N1CCN2C(=O)C(Cl)Cl
InChIInChI=1S/C9H12Cl2N2O2/c1-9-3-2-6(14)12(9)4-5-13(9)8(15)7(10)11/h7H,2-5H2,1H3
InChIKeyWUFNUZBFFMUNSN-UHFFFAOYSA-N
XLogP0.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 50.97
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)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one?
The IUPAC name of 1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one (CID 12923517) is 1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one.
What is the SMILES notation for 1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one?
The canonical SMILES for 1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one is CC12CCC(=O)N1CCN2C(=O)C(Cl)Cl.
What is the InChIKey of 1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one?
The InChIKey is WUFNUZBFFMUNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O2/c1-9-3-2-6(14)12(9)4-5-13(9)8(15)7(10)11/h7H,2-5H2,1H3.
What are the key properties of 1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one?
1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one has a molecular weight of 251.11 g/mol, XLogP of 0.97, 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)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one is sourced from PubChem (CID 12923517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).