2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide

C9H12Cl3N3O2 — CID 71019088

IUPAC2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide
SMILESCc1c(C(C)C(N)=O)[nH]c(=O)n1CC(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3N3O2/c1-4(7(13)16)6-5(2)15(8(17)14-6)3-9(10,11)12/h4H,3H2,1-2H3,(H2,13,16)(H,14,17)
InChIKeyKWQPGGANLGMBNR-UHFFFAOYSA-N
MW300.57 g/mol
LogP1.44
Rot. Bonds3

About 2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide

2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide (PubChem CID 71019088) has the molecular formula C9H12Cl3N3O2 and a molecular weight of 300.57 g/mol. Its IUPAC name is 2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide.

Molecular Properties

Compound Name2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide
PubChem CID71019088
Molecular FormulaC9H12Cl3N3O2
Molecular Weight300.57 g/mol
Exact Mass299.00
IUPAC Name2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide
SMILESCc1c(C(C)C(N)=O)[nH]c(=O)n1CC(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3N3O2/c1-4(7(13)16)6-5(2)15(8(17)14-6)3-9(10,11)12/h4H,3H2,1-2H3,(H2,13,16)(H,14,17)
InChIKeyKWQPGGANLGMBNR-UHFFFAOYSA-N
XLogP1.44
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.57
LogP ≤ 51.44
H-Bond Donors ≤ 52
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-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide?
The IUPAC name of 2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide (CID 71019088) is 2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide.
What is the SMILES notation for 2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide?
The canonical SMILES for 2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide is Cc1c(C(C)C(N)=O)[nH]c(=O)n1CC(Cl)(Cl)Cl.
What is the InChIKey of 2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide?
The InChIKey is KWQPGGANLGMBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3N3O2/c1-4(7(13)16)6-5(2)15(8(17)14-6)3-9(10,11)12/h4H,3H2,1-2H3,(H2,13,16)(H,14,17).
What are the key properties of 2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide?
2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide has a molecular weight of 300.57 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-oxo-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide is sourced from PubChem (CID 71019088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).