5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione

C13H13N3O5 — CID 60623134

IUPAC5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H13N3O5/c1-13(2)11(18)15(12(19)14-13)7-10(17)8-3-5-9(6-4-8)16(20)21/h3-6H,7H2,1-2H3,(H,14,19)
InChIKeyVOJAICHTQQBDAH-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.11
Rot. Bonds4

About 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 60623134) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID60623134
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H13N3O5/c1-13(2)11(18)15(12(19)14-13)7-10(17)8-3-5-9(6-4-8)16(20)21/h3-6H,7H2,1-2H3,(H,14,19)
InChIKeyVOJAICHTQQBDAH-UHFFFAOYSA-N
XLogP1.11
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.11
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

(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 40895044
5,5-dimethyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]imidazolidine-2,4-dione
CID 60623130
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979
(5S)-3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180183
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209641
methyl 3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]benzoate
CID 119052968
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 18074722
8-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170025
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999930
3-[2-(4-chlorophenyl)-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 60623068
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 40633110
methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
CID 40856448

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione (CID 60623134) is 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione is CC1(C)NC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is VOJAICHTQQBDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-13(2)11(18)15(12(19)14-13)7-10(17)8-3-5-9(6-4-8)16(20)21/h3-6H,7H2,1-2H3,(H,14,19).
What are the key properties of 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 291.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 60623134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).