3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione

C14H14N2O5 — CID 79178979

IUPAC3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1C
InChIInChI=1S/C14H14N2O5/c1-8-9(2)14(19)15(13(8)18)7-12(17)10-3-5-11(6-4-10)16(20)21/h3-6,8-9H,7H2,1-2H3
InChIKeyFECVAGXPFVTZEW-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.42
Rot. Bonds4

About 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione

3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 79178979) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID79178979
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1C
InChIInChI=1S/C14H14N2O5/c1-8-9(2)14(19)15(13(8)18)7-12(17)10-3-5-11(6-4-10)16(20)21/h3-6,8-9H,7H2,1-2H3
InChIKeyFECVAGXPFVTZEW-UHFFFAOYSA-N
XLogP1.42
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-[2-(4-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 60623134
(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 40895044
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone
CID 102884656
2-(3-iodo-4-methyl-3H-1,2,4-triazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 56688358
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
1-(4-nitrophenyl)-2-(4-propylpiperidin-1-yl)ethanone
CID 62206811
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999930
1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
CID 62024655
2-(3-methoxypyrrolidin-1-yl)-1-(4-nitrophenyl)ethanone
CID 103535597
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione (CID 79178979) is 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione is CC1C(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1C.
What is the InChIKey of 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is FECVAGXPFVTZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8-9(2)14(19)15(13(8)18)7-12(17)10-3-5-11(6-4-10)16(20)21/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione?
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 290.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 79178979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).