2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole

C7H8F3N3O4S — CID 162159619

IUPAC2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O4S/c1-5-11-4-6(13(14)15)12(5)2-3-18(16,17)7(8,9)10/h4H,2-3H2,1H3
InChIKeyZMHLGSFGYAQQDD-UHFFFAOYSA-N
MW287.22 g/mol
LogP1.03
Rot. Bonds4

About 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole

2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole (PubChem CID 162159619) has the molecular formula C7H8F3N3O4S and a molecular weight of 287.22 g/mol. Its IUPAC name is 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole.

Molecular Properties

Compound Name2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole
PubChem CID162159619
Molecular FormulaC7H8F3N3O4S
Molecular Weight287.22 g/mol
Exact Mass287.02
IUPAC Name2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole
SMILESCc1ncc([N+](=O)[O-])n1CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O4S/c1-5-11-4-6(13(14)15)12(5)2-3-18(16,17)7(8,9)10/h4H,2-3H2,1H3
InChIKeyZMHLGSFGYAQQDD-UHFFFAOYSA-N
XLogP1.03
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485882
sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
CID 175591725
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
CID 71752371
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-methyl-5-nitro-1-(trifluoromethyl)imidazole
CID 141070667

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole?
The IUPAC name of 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole (CID 162159619) is 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole.
What is the SMILES notation for 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole?
The canonical SMILES for 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole is Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole?
The InChIKey is ZMHLGSFGYAQQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O4S/c1-5-11-4-6(13(14)15)12(5)2-3-18(16,17)7(8,9)10/h4H,2-3H2,1H3.
What are the key properties of 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole?
2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole has a molecular weight of 287.22 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole is sourced from PubChem (CID 162159619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).