5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C12H10F3N3O4 — CID 68884160

IUPAC5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O4/c1-11(2)9(19)16-10(20)17(11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,19,20)
InChIKeyIWBJCSOCKSCZLU-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.45
Rot. Bonds2

About 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 68884160) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID68884160
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O4/c1-11(2)9(19)16-10(20)17(11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,19,20)
InChIKeyIWBJCSOCKSCZLU-UHFFFAOYSA-N
XLogP2.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]heptyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione;5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 160756691
1-[2-[2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione;5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 157314100
[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite
CID 145082875
[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite
CID 118886773
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
(4R,7S)-4,7-dimethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90883038
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46945768
2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 11536412
2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane
CID 122430718
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 68884160) is 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)NC(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is IWBJCSOCKSCZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-11(2)9(19)16-10(20)17(11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,19,20).
What are the key properties of 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 317.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 68884160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).