2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone

C6H5Cl3N2O — CID 11299122

IUPAC2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone
SMILESCn1ccnc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl3N2O/c1-11-3-2-10-5(11)4(12)6(7,8)9/h2-3H,1H3
InChIKeyMODGUAUPMUUXLN-UHFFFAOYSA-N
MW227.48 g/mol
LogP1.97
Rot. Bonds1

About 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone

2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone (PubChem CID 11299122) has the molecular formula C6H5Cl3N2O and a molecular weight of 227.48 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone
PubChem CID11299122
Molecular FormulaC6H5Cl3N2O
Molecular Weight227.48 g/mol
Exact Mass225.95
IUPAC Name2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone
SMILESCn1ccnc1C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl3N2O/c1-11-3-2-10-5(11)4(12)6(7,8)9/h2-3H,1H3
InChIKeyMODGUAUPMUUXLN-UHFFFAOYSA-N
XLogP1.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.48
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone (CID 11299122) is 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone is Cn1ccnc1C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone?
The InChIKey is MODGUAUPMUUXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3N2O/c1-11-3-2-10-5(11)4(12)6(7,8)9/h2-3H,1H3.
What are the key properties of 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone?
2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone has a molecular weight of 227.48 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(1-methylimidazol-2-yl)ethanone is sourced from PubChem (CID 11299122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).