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

C12H10F3N3O5 — CID 70384078

IUPAC1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CO
InChIInChI=1S/C12H10F3N3O5/c1-6-10(20)17(11(21)16(6)5-19)7-2-3-9(18(22)23)8(4-7)12(13,14)15/h2-4,6,19H,5H2,1H3
InChIKeySQJHXZJDLCIUFK-UHFFFAOYSA-N
MW333.22 g/mol
LogP1.72
Rot. Bonds3

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

1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 70384078) has the molecular formula C12H10F3N3O5 and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID70384078
Molecular FormulaC12H10F3N3O5
Molecular Weight333.22 g/mol
Exact Mass333.06
IUPAC Name1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CO
InChIInChI=1S/C12H10F3N3O5/c1-6-10(20)17(11(21)16(6)5-19)7-2-3-9(18(22)23)8(4-7)12(13,14)15/h2-4,6,19H,5H2,1H3
InChIKeySQJHXZJDLCIUFK-UHFFFAOYSA-N
XLogP1.72
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46945768
2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol
CID 78319203
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
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
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 66751104
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
CID 10309242
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 70384078) is 1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CC1C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)N1CO.
What is the InChIKey of 1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is SQJHXZJDLCIUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O5/c1-6-10(20)17(11(21)16(6)5-19)7-2-3-9(18(22)23)8(4-7)12(13,14)15/h2-4,6,19H,5H2,1H3.
What are the key properties of 1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 333.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-5-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 70384078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).