5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole

C7H6F3N3O3 — CID 141497159

IUPAC5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole
SMILESO=[N+]([O-])c1[nH]c(C(F)(F)F)nc1C[C@@H]1CO1
InChIInChI=1S/C7H6F3N3O3/c8-7(9,10)6-11-4(1-3-2-16-3)5(12-6)13(14)15/h3H,1-2H2,(H,11,12)/t3-/m1/s1
InChIKeyHOHFLPVBOFYLDY-GSVOUGTGSA-N
MW237.14 g/mol
LogP1.28
Rot. Bonds3

About 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole

5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole (PubChem CID 141497159) has the molecular formula C7H6F3N3O3 and a molecular weight of 237.14 g/mol. Its IUPAC name is 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole
PubChem CID141497159
Molecular FormulaC7H6F3N3O3
Molecular Weight237.14 g/mol
Exact Mass237.04
IUPAC Name5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole
SMILESO=[N+]([O-])c1[nH]c(C(F)(F)F)nc1C[C@@H]1CO1
InChIInChI=1S/C7H6F3N3O3/c8-7(9,10)6-11-4(1-3-2-16-3)5(12-6)13(14)15/h3H,1-2H2,(H,11,12)/t3-/m1/s1
InChIKeyHOHFLPVBOFYLDY-GSVOUGTGSA-N
XLogP1.28
TPSA84.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole (CID 141497159) is 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole is O=[N+]([O-])c1[nH]c(C(F)(F)F)nc1C[C@@H]1CO1.
What is the InChIKey of 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole?
The InChIKey is HOHFLPVBOFYLDY-GSVOUGTGSA-N. The full InChI is InChI=1S/C7H6F3N3O3/c8-7(9,10)6-11-4(1-3-2-16-3)5(12-6)13(14)15/h3H,1-2H2,(H,11,12)/t3-/m1/s1.
What are the key properties of 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole?
5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole has a molecular weight of 237.14 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-[[(2R)-oxiran-2-yl]methyl]-2-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 141497159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).