[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

C16H17N3O7 — CID 7209641

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O7/c1-9-4-5-10(6-11(9)19(24)25)12(20)8-26-13(21)7-18-14(22)16(2,3)17-15(18)23/h4-6H,7-8H2,1-3H3,(H,17,23)
InChIKeyGQFXCQUCVZVLPH-UHFFFAOYSA-N
MW363.33 g/mol
LogP0.96
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 7209641) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID7209641
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCc1ccc(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O7/c1-9-4-5-10(6-11(9)19(24)25)12(20)8-26-13(21)7-18-14(22)16(2,3)17-15(18)23/h4-6H,7-8H2,1-3H3,(H,17,23)
InChIKeyGQFXCQUCVZVLPH-UHFFFAOYSA-N
XLogP0.96
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2078054
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 1338609
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209636
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7546006
8-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170025
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 40633110
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60623134
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209846
(5R)-5-[(2-methoxyphenyl)methyl]-5-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 7565766
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212505

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 7209641) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is Cc1ccc(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is GQFXCQUCVZVLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7/c1-9-4-5-10(6-11(9)19(24)25)12(20)8-26-13(21)7-18-14(22)16(2,3)17-15(18)23/h4-6H,7-8H2,1-3H3,(H,17,23).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 363.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 7209641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).